CID 62576

Benzyl 2-bromoacetate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1=CC=C(C=C1)COC(=O)CBr
InChI
InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
JHVLLYQQQYIWKX-UHFFFAOYSA-N
Compound name
benzyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

4854
Patents

227.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.1
[M+Na]+ 250.96781 142.4
[M+NH4]+ 246.01241 144.0
[M+K]+ 266.94175 142.2
[M-H]- 226.97131 139.5
[M+Na-2H]- 248.95326 143.2
[M]+ 227.97804 138.5
[M]- 227.97914 138.5
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