CID 3032598

13037-49-5

Structural Information

Molecular Formula
C9H7BrClNO2S2
SMILES
C1=CC(=C(C=C1NC(=S)SCC(=O)O)Cl)Br
InChI
InChI=1S/C9H7BrClNO2S2/c10-6-2-1-5(3-7(6)11)12-9(15)16-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKey
FCQGJANXKOTFSA-UHFFFAOYSA-N
Compound name
2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.879 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.88628 140.3
[M+Na]+ 361.86822 142.1
[M+NH4]+ 356.91282 144.9
[M+K]+ 377.84216 140.5
[M-H]- 337.87172 140.4
[M+Na-2H]- 359.85367 142.8
[M]+ 338.87845 140.3
[M]- 338.87955 140.3
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.