CID 316010

3-(2-bromophenyl)propionic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

562
Patents

227.97859 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 140.5
[M+Na]+ 250.96781 151.4
[M-H]- 226.97131 145.5
[M+NH4]+ 246.01241 161.5
[M+K]+ 266.94175 140.3
[M+H-H2O]+ 210.97585 140.8
[M+HCOO]- 272.97679 160.6
[M+CH3COO]- 286.99244 184.3
[M+Na-2H]- 248.95326 147.2
[M]+ 227.97804 158.9
[M]- 227.97914 158.9
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