CID 70684

Bromopyruvic acid

Structural Information

Molecular Formula
C3H3BrO3
SMILES
C(C(=O)C(=O)O)Br
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-N
Compound name
3-bromo-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

404
References

4717
Patents

165.92656 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.93384 122.5
[M+Na]+ 188.91578 133.8
[M-H]- 164.91928 124.6
[M+NH4]+ 183.96038 145.5
[M+K]+ 204.88972 124.5
[M+H-H2O]+ 148.92382 123.6
[M+HCOO]- 210.92476 142.3
[M+CH3COO]- 224.94041 172.5
[M+Na-2H]- 186.90123 129.2
[M]+ 165.92601 140.6
[M]- 165.92711 140.6
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

patents stripe