CID 97919

4870-65-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1940
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 137.1
[M+Na]+ 236.95216 147.3
[M-H]- 212.95566 142.1
[M+NH4]+ 231.99676 158.3
[M+K]+ 252.92610 136.9
[M+H-H2O]+ 196.96020 137.6
[M+HCOO]- 258.96114 156.7
[M+CH3COO]- 272.97679 181.2
[M+Na-2H]- 234.93761 143.8
[M]+ 213.96239 154.3
[M]- 213.96349 154.3
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