CID 521911

2-bromopropanedioic acid

Structural Information

Molecular Formula
C3H3BrO4
SMILES
C(C(=O)O)(C(=O)O)Br
InChI
InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)
InChIKey
VBZOUUJVGADJBK-UHFFFAOYSA-N
Compound name
2-bromopropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

538
Patents

181.92146 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.92874 126.2
[M+Na]+ 204.91068 136.7
[M-H]- 180.91418 127.0
[M+NH4]+ 199.95528 147.7
[M+K]+ 220.88462 127.3
[M+H-H2O]+ 164.91872 127.1
[M+HCOO]- 226.91966 143.8
[M+CH3COO]- 240.93531 173.0
[M+Na-2H]- 202.89613 131.1
[M]+ 181.92091 143.2
[M]- 181.92201 143.2
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