CID 74726

4-bromophenyl acetate

Structural Information

Molecular Formula
C8H7BrO2
SMILES
CC(=O)OC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKey
XEXHCQJRVMVJMY-UHFFFAOYSA-N
Compound name
(4-bromophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

687
Patents

213.96294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 133.9
[M+Na]+ 236.95216 137.6
[M+NH4]+ 231.99676 138.9
[M+K]+ 252.92610 137.9
[M-H]- 212.95566 134.4
[M+Na-2H]- 234.93761 138.0
[M]+ 213.96239 133.3
[M]- 213.96349 133.3
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