CID 16092523

458528-69-3

Structural Information

Molecular Formula
C9H9BrO3
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)O)Br
InChI
InChI=1S/C9H9BrO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKey
AYQJHOHINJJANF-QMMMGPOBSA-N
Compound name
(2S)-3-(2-bromophenyl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

243.97351 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 144.5
[M+Na]+ 266.962728 154.5
[M-H]- 242.966234 148.2
[M+NH4]+ 262.007333 164.0
[M+K]+ 282.936668 143.5
[M+H-H2O]+ 226.970770 144.7
[M+HCOO]- 288.971711 162.4
[M+CH3COO]- 302.987361 184.6
[M+Na-2H]- 264.948176 149.4
[M]+ 243.97296142 161.8
[M]- 243.97405858 161.8
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