CID 15930710

Ns00038261

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

C1=CC=C(C=C1)C(C(=O)O)(O)O

InChI

InChI=1S/C8H8O4/c9-7(10)8(11,12)6-4-2-1-3-5-6/h1-5,11-12H,(H,9,10)

InChIKey

VKVOJYUPJRVDPP-UHFFFAOYSA-N

Compound name

2,2-dihydroxy-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 232
References: 1625
Patents: 168.04225 Da
Monoisotopic Mass: 0.1
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]+	169.049526	132.4
[M+Na]+	191.031468	139.1
[M-H]-	167.034974	132.2
[M+NH4]+	186.076073	150.5
[M+K]+	207.005408	137.2
[M+H-H2O]+	151.039510	127.8
[M+HCOO]-	213.040451	151.2
[M+CH3COO]-	227.056101	169.1
[M+Na-2H]-	189.016916	139.1
[M]+	168.04170142	130.2
[M]-	168.04279858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe