CID 104068

4-(2-bromoethyl)benzoic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1=CC(=CC=C1CCBr)C(=O)O
InChI
InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
BKMRWJWLBHHGCF-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

639
Patents

227.97859 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.5
[M+Na]+ 250.96781 142.6
[M+NH4]+ 246.01241 144.1
[M+K]+ 266.94175 142.8
[M-H]- 226.97131 139.5
[M+Na-2H]- 248.95326 142.8
[M]+ 227.97804 138.7
[M]- 227.97914 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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