CID 603899

2-(4-bromophenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)Br
InChI
InChI=1S/C8H5BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
UASZGGQRDGLTIQ-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

227.94221 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.949486 137.1
[M+Na]+ 250.931428 148.2
[M-H]- 226.934934 142.4
[M+NH4]+ 245.976033 157.8
[M+K]+ 266.905368 137.8
[M+H-H2O]+ 210.939470 137.5
[M+HCOO]- 272.940411 157.0
[M+CH3COO]- 286.956061 183.4
[M+Na-2H]- 248.916876 143.2
[M]+ 227.94166142 155.3
[M]- 227.94275858 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