CID 5146225

4-(1-bromoethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

227.97859 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe