CID 13436890

Brn 5178788

Structural Information

Molecular Formula
C21H15ClN4O2S3
SMILES
CC1=CC(=O)N(N1C(=S)NC2=CC=C(C=C2)Cl)/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4
InChI
InChI=1S/C21H15ClN4O2S3/c1-13-11-18(27)24(26(13)20(29)23-15-9-7-14(22)8-10-15)12-17-19(28)25(21(30)31-17)16-5-3-2-4-6-16/h2-12H,1H3,(H,23,29)/b17-12-
InChIKey
XPZQDMQIWQWNOD-ATVHPVEESA-N
Compound name
N-(4-chlorophenyl)-5-methyl-3-oxo-2-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.00458 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.01186 209.4
[M+Na]+ 508.99380 222.0
[M+NH4]+ 504.03840 215.7
[M+K]+ 524.96774 212.2
[M-H]- 484.99730 214.8
[M+Na-2H]- 506.97925 214.8
[M]+ 486.00403 214.1
[M]- 486.00513 214.1
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.