CID 6478117

5-[(3-bromo-4,5-dimethoxyphenyl)methylene]-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C18H15BrN2O5S3
SMILES
COC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)NS(=O)(=O)C3=CC=CC=C3)Br)OC
InChI
InChI=1S/C18H15BrN2O5S3/c1-25-14-9-11(8-13(19)16(14)26-2)10-15-17(22)21(18(27)28-15)20-29(23,24)12-6-4-3-5-7-12/h3-10,20H,1-2H3/b15-10+
InChIKey
HQJOUCZVXYTTCK-XNTDXEJSSA-N
Compound name
N-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.9327 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.93998 185.6
[M+Na]+ 536.92192 197.6
[M-H]- 512.92542 195.4
[M+NH4]+ 531.96652 197.3
[M+K]+ 552.89586 181.8
[M+H-H2O]+ 496.92996 185.5
[M+HCOO]- 558.93090 191.0
[M+CH3COO]- 572.94655 230.6
[M+Na-2H]- 534.90737 188.1
[M]+ 513.93215 207.0
[M]- 513.93325 207.0
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.