CID 13436892

Brn 5173995

Structural Information

Molecular Formula
C22H18N4O2S3
SMILES
CC1=CC=CC=C1NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4)C
InChI
InChI=1S/C22H18N4O2S3/c1-14-8-6-7-11-17(14)23-21(29)26-15(2)12-19(27)24(26)13-18-20(28)25(22(30)31-18)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,23,29)/b18-13-
InChIKey
MBZBIDZCYGSJBR-AQTBWJFISA-N
Compound name
5-methyl-N-(2-methylphenyl)-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

466.0592 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06648 206.0
[M+Na]+ 489.04842 217.7
[M+NH4]+ 484.09302 212.0
[M+K]+ 505.02236 208.6
[M-H]- 465.05192 211.4
[M+Na-2H]- 487.03387 211.3
[M]+ 466.05865 210.3
[M]- 466.05975 210.3
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.