CID 167544

16503-53-0

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKey
WDRSCFNERFONKU-UHFFFAOYSA-N
Compound name
2-bromo-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1091
Patents

227.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 141.8
[M+Na]+ 250.96781 151.6
[M-H]- 226.97131 146.6
[M+NH4]+ 246.01241 162.4
[M+K]+ 266.94175 141.0
[M+H-H2O]+ 210.97585 142.1
[M+HCOO]- 272.97679 161.0
[M+CH3COO]- 286.99244 184.0
[M+Na-2H]- 248.95326 147.9
[M]+ 227.97804 159.3
[M]- 227.97914 159.3
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