CID 13436893

Brn 5176682

Structural Information

Molecular Formula
C22H18N4O2S3
SMILES
CC1=CC=C(C=C1)NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4)C
InChI
InChI=1S/C22H18N4O2S3/c1-14-8-10-16(11-9-14)23-21(29)26-15(2)12-19(27)24(26)13-18-20(28)25(22(30)31-18)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,29)/b18-13-
InChIKey
JJCJEDSSFGXWGO-AQTBWJFISA-N
Compound name
5-methyl-N-(4-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 209.6
[M+Na]+ 489.04842 221.0
[M-H]- 465.05192 219.2
[M+NH4]+ 484.09302 219.2
[M+K]+ 505.02236 210.3
[M+H-H2O]+ 449.05646 203.6
[M+HCOO]- 511.05740 215.2
[M+CH3COO]- 525.07305 217.8
[M+Na-2H]- 487.03387 202.3
[M]+ 466.05865 211.3
[M]- 466.05975 211.3
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.