CID 1292

Mandelic acid

Structural Information

Molecular Formula
C8H8O3
SMILES
C1=CC=C(C=C1)C(C(=O)O)O
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
InChIKey
IWYDHOAUDWTVEP-UHFFFAOYSA-N
Compound name
2-hydroxy-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

980
References

92115
Patents

152.04735 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 129.3
[M+Na]+ 175.03657 135.9
[M-H]- 151.04007 130.4
[M+NH4]+ 170.08117 148.7
[M+K]+ 191.01051 134.4
[M+H-H2O]+ 135.04461 124.2
[M+HCOO]- 197.04555 150.1
[M+CH3COO]- 211.06120 170.0
[M+Na-2H]- 173.02202 134.5
[M]+ 152.04680 127.4
[M]- 152.04790 127.4
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

No patent data available for this compound.