PubChemLite - Brn 5184459 (C22H17ClN4O2S3)

Structural Information

Molecular Formula

SMILES

CC1=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/C22H17ClN4O2S3/c1-13-5-3-4-6-17(13)24-21(30)27-14(2)11-19(28)25(27)12-18-20(29)26(22(31)32-18)16-9-7-15(23)8-10-16/h3-12H,1-2H3,(H,24,30)/b18-12-

InChIKey

OKNBFOZWMHJOHB-PDGQHHTCSA-N

Compound name

2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(2-methylphenyl)-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]+	501.02748	217.0
[M+Na]+	523.00942	229.0
[M-H]-	499.01292	226.9
[M+NH4]+	518.05402	226.2
[M+K]+	538.98336	217.8
[M+H-H2O]+	483.01746	211.7
[M+HCOO]-	545.01840	217.9
[M+CH3COO]-	559.03405	224.9
[M+Na-2H]-	520.99487	208.6
[M]+	500.01965	220.7
[M]-	500.02075	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.02748

217.0

[M+Na]+

523.00942

229.0

[M-H]-

499.01292

226.9

[M+NH4]+

518.05402

226.2

[M+K]+

538.98336

217.8

[M+H-H2O]+

483.01746

211.7

[M+HCOO]-

545.01840

217.9

[M+CH3COO]-

559.03405

224.9

[M+Na-2H]-

520.99487

208.6

[M]+

500.01965

220.7

[M]-

500.02075

220.7

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

Brn 5184459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe