CID 11553

3-bromopropionic acid

Structural Information

Molecular Formula
C3H5BrO2
SMILES
C(CBr)C(=O)O
InChI
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKey
DHXNZYCXMFBMHE-UHFFFAOYSA-N
Compound name
3-bromopropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

52
References

28331
Patents

151.9473 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.954576 121.4
[M+Na]+ 174.936518 132.8
[M-H]- 150.940024 123.6
[M+NH4]+ 169.981123 145.2
[M+K]+ 190.910458 123.2
[M+H-H2O]+ 134.944560 122.7
[M+HCOO]- 196.945501 141.8
[M+CH3COO]- 210.961151 170.7
[M+Na-2H]- 172.921966 129.3
[M]+ 151.94675142 139.5
[M]- 151.94784858 139.5
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