PubChemLite - Copper, ((2,2'-(1-(2-ethoxyethyl)-1,2-ethanediylidene)bis(n-((3-bromo-4-ethoxyphenyl)methyl)hydrazinecarbothioamidato))(2-)-n(sup 2),n(sup 2'),s,s')- (C26H36Br2N6O3S2)

Structural Information

Molecular Formula

SMILES

CCOCCC(/C=N/NC(=S)NCC1=CC(=C(C=C1)OCC)Br)NNC(=S)NCC2=CC(=C(C=C2)OCC)Br

InChI

InChI=1S/C26H36Br2N6O3S2/c1-4-35-12-11-20(32-34-26(39)30-16-19-8-10-24(37-6-3)22(28)14-19)17-31-33-25(38)29-15-18-7-9-23(36-5-2)21(27)13-18/h7-10,13-14,17,20,32H,4-6,11-12,15-16H2,1-3H3,(H2,29,33,38)(H2,30,34,39)/b31-17+

InChIKey

YKPYPFLRXQXASA-KBVAKVRCSA-N

Compound name

1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-[2-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioyl]hydrazinyl]-4-ethoxybutylidene]amino]thiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	703.07301	197.8
[M+Na]+	725.05495	199.0
[M-H]-	701.05845	203.4
[M+NH4]+	720.09955	202.2
[M+K]+	741.02889	178.6
[M+H-H2O]+	685.06299	196.6
[M+HCOO]-	747.06393	205.2
[M+CH3COO]-	761.07958	269.8
[M+Na-2H]-	723.04040	199.8
[M]+	702.06518	232.1
[M]-	702.06628	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.07301

197.8

[M+Na]+

725.05495

199.0

[M-H]-

701.05845

203.4

[M+NH4]+

720.09955

202.2

[M+K]+

741.02889

178.6

[M+H-H2O]+

685.06299

196.6

[M+HCOO]-

747.06393

205.2

[M+CH3COO]-

761.07958

269.8

[M+Na-2H]-

723.04040

199.8

[M]+

702.06518

232.1

[M]-

702.06628

232.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Copper, ((2,2'-(1-(2-ethoxyethyl)-1,2-ethanediylidene)bis(n-((3-bromo-4-ethoxyphenyl)methyl)hydrazinecarbothioamidato))(2-)-n(sup 2),n(sup 2'),s,s')-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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