CID 102860

3-bromobutyric acid

Structural Information

Molecular Formula
C4H7BrO2
SMILES
CC(CC(=O)O)Br
InChI
InChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKey
HAIUIAZIUDPZIE-UHFFFAOYSA-N
Compound name
3-bromobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

837
Patents

165.96294 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.97022 126.6
[M+Na]+ 188.95216 137.4
[M-H]- 164.95566 128.7
[M+NH4]+ 183.99676 149.8
[M+K]+ 204.92610 128.0
[M+H-H2O]+ 148.96020 127.7
[M+HCOO]- 210.96114 145.7
[M+CH3COO]- 224.97679 174.4
[M+Na-2H]- 186.93761 132.7
[M]+ 165.96239 144.4
[M]- 165.96349 144.4
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