CID 13436900

Brn 5180427

Structural Information

Molecular Formula
C22H17ClN4O2S3
SMILES
CC1=CC=C(C=C1)NC(=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/c1-13-3-7-16(8-4-13)24-21(30)27-14(2)11-19(28)25(27)12-18-20(29)26(22(31)32-18)17-9-5-15(23)6-10-17/h3-12H,1-2H3,(H,24,30)/b18-12-
InChIKey
JTIYVUWFRPECNE-PDGQHHTCSA-N
Compound name
2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.0202 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.02748 215.0
[M+Na]+ 523.00942 227.6
[M+NH4]+ 518.05402 221.1
[M+K]+ 538.98336 217.7
[M-H]- 499.01292 220.4
[M+Na-2H]- 520.99487 219.8
[M]+ 500.01965 219.7
[M]- 500.02075 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.