CID 564919

Phenyl bromoacetate

Structural Information

Molecular Formula
C8H7BrO2
SMILES
C1=CC=C(C=C1)OC(=O)CBr
InChI
InChI=1S/C8H7BrO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
UEWYUCGVQMZMGY-UHFFFAOYSA-N
Compound name
phenyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

429
Patents

213.96294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 135.7
[M+Na]+ 236.95216 146.8
[M-H]- 212.95566 142.1
[M+NH4]+ 231.99676 157.8
[M+K]+ 252.92610 137.0
[M+H-H2O]+ 196.96020 136.1
[M+HCOO]- 258.96114 157.8
[M+CH3COO]- 272.97679 182.2
[M+Na-2H]- 234.93761 144.2
[M]+ 213.96239 155.3
[M]- 213.96349 155.3
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