CID 11229343

14594-23-1

Structural Information

Molecular Formula
C5H7BrO3
SMILES
C(CC(=O)O)C(=O)CBr
InChI
InChI=1S/C5H7BrO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
InChIKey
XTIKIVWSYBVJJK-UHFFFAOYSA-N
Compound name
5-bromo-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

193.95786 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.965136 131.8
[M+Na]+ 216.947078 142.4
[M-H]- 192.950584 133.6
[M+NH4]+ 211.991683 153.8
[M+K]+ 232.921018 132.5
[M+H-H2O]+ 176.955120 132.5
[M+HCOO]- 238.956061 151.0
[M+CH3COO]- 252.971711 178.2
[M+Na-2H]- 214.932526 137.5
[M]+ 193.95731142 150.6
[M]- 193.95840858 150.6
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