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 190.3
[M+Na]+ 552.94326 205.3
[M-H]- 528.94676 202.5
[M+NH4]+ 547.98786 202.1
[M+K]+ 568.91720 188.4
[M+H-H2O]+ 512.95130 191.8
[M+HCOO]- 574.95224 195.8
[M+CH3COO]- 588.96789 201.7
[M+Na-2H]- 550.92871 187.8
[M]+ 529.95349 209.8
[M]- 529.95459 209.8
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.