CID 97930

4-bromomandelic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
C1=CC(=CC=C1C(C(=O)O)O)Br
InChI
InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey
BHZBRPQOYFDTAB-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

541
Patents

229.95786 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 138.0
[M+Na]+ 252.94708 140.0
[M+NH4]+ 247.99168 141.7
[M+K]+ 268.92102 142.0
[M-H]- 228.95058 136.9
[M+Na-2H]- 250.93253 140.3
[M]+ 229.95731 136.5
[M]- 229.95841 136.5
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