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 141.7
[M+Na]+ 296.91915 152.7
[M-H]- 272.92265 147.0
[M+NH4]+ 291.96375 161.3
[M+K]+ 312.89309 140.9
[M+H-H2O]+ 256.92719 142.0
[M+HCOO]- 318.92813 156.4
[M+CH3COO]- 332.94378 189.7
[M+Na-2H]- 294.90460 145.3
[M]+ 273.92938 162.4
[M]- 273.93048 162.4
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.