CID 13436891

Brn 5178787

Structural Information

Molecular Formula
C21H15BrN4O2S3
SMILES
CC1=CC(=O)N(N1C(=S)NC2=CC=C(C=C2)Br)/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4
InChI
InChI=1S/C21H15BrN4O2S3/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
FOVHOTLVTFGOII-ATVHPVEESA-N
Compound name
N-(4-bromophenyl)-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

529.95404 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.96132 184.9
[M+Na]+ 552.94326 188.0
[M+NH4]+ 547.98786 187.9
[M+K]+ 568.91720 186.3
[M-H]- 528.94676 188.4
[M+Na-2H]- 550.92871 188.7
[M]+ 529.95349 186.2
[M]- 529.95459 186.2
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.