CID 167544

2-bromo-3-phenylpropanoic acid

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

1294
Patents

227.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 141.8
[M+Na]+ 250.967808 151.6
[M-H]- 226.971314 146.6
[M+NH4]+ 246.012413 162.4
[M+K]+ 266.941748 141.0
[M+H-H2O]+ 210.975850 142.1
[M+HCOO]- 272.976791 161.0
[M+CH3COO]- 286.992441 184.0
[M+Na-2H]- 248.953256 147.9
[M]+ 227.97804142 159.3
[M]- 227.97913858 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