CID 440275

(4-bromophenylsulfanyl)pyruvate

Structural Information

Molecular Formula
C9H7BrO3S
SMILES
C1=CC(=CC=C1SCC(=O)C(=O)O)Br
InChI
InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
QJDFZNIKGFGPCR-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.92993 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.93721 136.7
[M+Na]+ 296.91915 138.6
[M+NH4]+ 291.96375 140.8
[M+K]+ 312.89309 138.9
[M-H]- 272.92265 136.0
[M+Na-2H]- 294.90460 139.3
[M]+ 273.92938 135.8
[M]- 273.93048 135.8
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.