CID 39348515

1932233-01-6

Structural Information

Molecular Formula
C9H9BrO3
SMILES
C1=CC(=CC(=C1)Br)C[C@H](C(=O)O)O
InChI
InChI=1S/C9H9BrO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m1/s1
InChIKey
OFYPQDRVYPCUPM-MRVPVSSYSA-N
Compound name
(2R)-3-(3-bromophenyl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

243.97351 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 144.5
[M+Na]+ 266.96273 154.5
[M-H]- 242.96623 148.2
[M+NH4]+ 262.00733 164.0
[M+K]+ 282.93667 143.5
[M+H-H2O]+ 226.97077 144.7
[M+HCOO]- 288.97171 162.4
[M+CH3COO]- 302.98736 184.6
[M+Na-2H]- 264.94818 149.4
[M]+ 243.97296 161.8
[M]- 243.97406 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

No literature data available for this compound.

Patent stripe

patents stripe