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: 96433
Patents: 152.04735 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe