CID 1201135

928339-84-8

Structural Information

Molecular Formula
C12H8BrNO3S2
SMILES
C1=CC(=CC(=C1)Br)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C12H8BrNO3S2/c13-8-3-1-2-7(4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/b9-5-
InChIKey
GRUJFJUZJHYCKW-UITAMQMPSA-N
Compound name
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.9129 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.92018 155.5
[M+Na]+ 379.90212 168.5
[M-H]- 355.90562 162.7
[M+NH4]+ 374.94672 173.4
[M+K]+ 395.87606 154.0
[M+H-H2O]+ 339.91016 156.5
[M+HCOO]- 401.91110 164.2
[M+CH3COO]- 415.92675 201.9
[M+Na-2H]- 377.88757 154.8
[M]+ 356.91235 174.9
[M]- 356.91345 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.