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

241
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.1
[M+Na]+ 250.96781 140.9
[M+NH4]+ 246.01241 142.6
[M+K]+ 266.94175 142.0
[M-H]- 226.97131 137.9
[M+Na-2H]- 248.95326 141.2
[M]+ 227.97804 137.2
[M]- 227.97914 137.2
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