PubChemLite - 93556-79-7 (C26H38N6O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38N6O3S2/c1-4-33-16-15-22(30-32-26(37)28-18-21-9-13-24(14-10-21)35-6-3)19-29-31-25(36)27-17-20-7-11-23(12-8-20)34-5-2/h7-14,19,22,30H,4-6,15-18H2,1-3H3,(H2,27,31,36)(H2,28,32,37)/b29-19+

InChIKey

PDIOLBSABALGIN-VUTHCHCSSA-N

Compound name

1-[(E)-[4-ethoxy-2-[2-[(4-ethoxyphenyl)methylcarbamothioyl]hydrazinyl]butylidene]amino]-3-[(4-ethoxyphenyl)methyl]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]+	547.25198	224.0
[M+Na]+	569.23392	221.3
[M-H]-	545.23742	227.9
[M+NH4]+	564.27852	227.5
[M+K]+	585.20786	214.9
[M+H-H2O]+	529.24196	211.8
[M+HCOO]-	591.24290	238.1
[M+CH3COO]-	605.25855	262.7
[M+Na-2H]-	567.21937	224.4
[M]+	546.24415	227.5
[M]-	546.24525	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25198

224.0

[M+Na]+

569.23392

221.3

[M-H]-

545.23742

227.9

[M+NH4]+

564.27852

227.5

[M+K]+

585.20786

214.9

[M+H-H2O]+

529.24196

211.8

[M+HCOO]-

591.24290

238.1

[M+CH3COO]-

605.25855

262.7

[M+Na-2H]-

567.21937

224.4

[M]+

546.24415

227.5

[M]-

546.24525

227.5

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

93556-79-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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