CID 12797954

2-(3-bromophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC(C1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
InChIKey
QLHMQZFTSIHQIT-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

227.97859 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 140.8
[M+Na]+ 250.967808 151.5
[M-H]- 226.971314 146.0
[M+NH4]+ 246.012413 161.8
[M+K]+ 266.941748 140.9
[M+H-H2O]+ 210.975850 141.2
[M+HCOO]- 272.976791 160.1
[M+CH3COO]- 286.992441 185.1
[M+Na-2H]- 248.953256 146.3
[M]+ 227.97804142 158.7
[M]- 227.97913858 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe