PubChemLite - 123988-73-8 (C22H28N6O2S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CNC(=S)NN=C/C=N/NC(=S)NCC2=CC=C(C=C2)OCC

InChI

InChI=1S/C22H28N6O2S2/c1-3-29-19-9-5-17(6-10-19)15-23-21(31)27-25-13-14-26-28-22(32)24-16-18-7-11-20(12-8-18)30-4-2/h5-14H,3-4,15-16H2,1-2H3,(H2,23,27,31)(H2,24,28,32)/b25-13+,26-14?

InChIKey

PRQBGLNZPMORLK-DBZGQDNLSA-N

Compound name

1-[(4-ethoxyphenyl)methyl]-3-[[(2E)-2-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]ethylidene]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]+	473.17878	207.4
[M+Na]+	495.16072	208.2
[M-H]-	471.16422	213.8
[M+NH4]+	490.20532	214.9
[M+K]+	511.13466	201.1
[M+H-H2O]+	455.16876	195.7
[M+HCOO]-	517.16970	225.2
[M+CH3COO]-	531.18535	249.3
[M+Na-2H]-	493.14617	209.8
[M]+	472.17095	209.9
[M]-	472.17205	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.17878

207.4

[M+Na]+

495.16072

208.2

[M-H]-

471.16422

213.8

[M+NH4]+

490.20532

214.9

[M+K]+

511.13466

201.1

[M+H-H2O]+

455.16876

195.7

[M+HCOO]-

517.16970

225.2

[M+CH3COO]-

531.18535

249.3

[M+Na-2H]-

493.14617

209.8

[M]+

472.17095

209.9

[M]-

472.17205

209.9

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

123988-73-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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