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
5
Annotation Hits

3
References

7823
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 140.5
[M+Na]+ 250.96781 151.1
[M-H]- 226.97131 146.6
[M+NH4]+ 246.01241 162.0
[M+K]+ 266.94175 141.0
[M+H-H2O]+ 210.97585 140.6
[M+HCOO]- 272.97679 162.2
[M+CH3COO]- 286.99244 185.1
[M+Na-2H]- 248.95326 148.3
[M]+ 227.97804 160.3
[M]- 227.97914 160.3
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