64058-89-5 (C21H18N4O3S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)/N=C/C3=CC=C(C=C3)NC(=O)C

InChI

InChI=1S/C21H18N4O3S2/c1-13(26)23-17-7-3-15(4-8-17)11-19-20(28)25(21(29)30-19)22-12-16-5-9-18(10-6-16)24-14(2)27/h3-12H,1-2H3,(H,23,26)(H,24,27)/b19-11-,22-12+

InChIKey

DNJIYWACQQNUIM-TZRLVWCCSA-N

Compound name

N-[4-[(Z)-[3-[(E)-(4-acetamidophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

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]+	439.089306	204.1
[M+Na]+	461.071248	210.0
[M-H]-	437.074754	213.1
[M+NH4]+	456.115853	214.2
[M+K]+	477.045188	202.2
[M+H-H2O]+	421.079290	195.3
[M+HCOO]-	483.080231	217.3
[M+CH3COO]-	497.095881	233.8
[M+Na-2H]-	459.056696	200.6
[M]+	438.08148142	205.0
[M]-	438.08257858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.089306

204.1

[M+Na]+

461.071248

210.0

[M-H]-

437.074754

213.1

[M+NH4]+

456.115853

214.2

[M+K]+

477.045188

202.2

[M+H-H2O]+

421.079290

195.3

[M+HCOO]-

483.080231

217.3

[M+CH3COO]-

497.095881

233.8

[M+Na-2H]-

459.056696

200.6

[M]+

438.08148142

205.0

[M]-

438.08257858

205.0

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

64058-89-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe