CID 87754

2-bromophenylacetic acid

Structural Information

Molecular Formula
C8H7BrO2
SMILES
C1=CC=C(C(=C1)CC(=O)O)Br
InChI
InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
DWXSYDKEWORWBT-UHFFFAOYSA-N
Compound name
2-(2-bromophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1870
Patents

213.96294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 135.8
[M+Na]+ 236.95216 147.1
[M-H]- 212.95566 141.0
[M+NH4]+ 231.99676 157.3
[M+K]+ 252.92610 136.3
[M+H-H2O]+ 196.96020 136.4
[M+HCOO]- 258.96114 156.3
[M+CH3COO]- 272.97679 181.4
[M+Na-2H]- 234.93761 143.0
[M]+ 213.96239 153.9
[M]- 213.96349 153.9
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