PubChemLite - Brn 5191561 (C23H19ClN4O3S3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C23H19ClN4O3S3/c1-3-31-18-7-5-4-6-17(18)25-22(32)28-14(2)12-20(29)26(28)13-19-21(30)27(23(33)34-19)16-10-8-15(24)9-11-16/h4-13H,3H2,1-2H3,(H,25,32)/b19-13-

InChIKey

DLWMFZZTIYVAMI-UYRXBGFRSA-N

Compound name

2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-(2-ethoxyphenyl)-5-methyl-3-oxopyrazole-1-carbothioamide

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]+	531.03804	223.2
[M+Na]+	553.01998	234.2
[M-H]-	529.02348	232.9
[M+NH4]+	548.06458	231.0
[M+K]+	568.99392	223.6
[M+H-H2O]+	513.02802	217.7
[M+HCOO]-	575.02896	224.1
[M+CH3COO]-	589.04461	230.4
[M+Na-2H]-	551.00543	215.1
[M]+	530.03021	228.4
[M]-	530.03131	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.03804

223.2

[M+Na]+

553.01998

234.2

[M-H]-

529.02348

232.9

[M+NH4]+

548.06458

231.0

[M+K]+

568.99392

223.6

[M+H-H2O]+

513.02802

217.7

[M+HCOO]-

575.02896

224.1

[M+CH3COO]-

589.04461

230.4

[M+Na-2H]-

551.00543

215.1

[M]+

530.03021

228.4

[M]-

530.03131

228.4

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

Brn 5191561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe