CID 22614

Methyl-4-phenylmandelic acid

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CC(C1=CC=CC=C1)(C(=O)OC2=CC=CC=C2)O

InChI

InChI=1S/C15H14O3/c1-15(17,12-8-4-2-5-9-12)14(16)18-13-10-6-3-7-11-13/h2-11,17H,1H3

InChIKey

WBOKEHVGWRVHHZ-UHFFFAOYSA-N

Compound name

phenyl 2-hydroxy-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 242.0943 Da
Monoisotopic Mass: 2.9
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]+	243.10158	154.0
[M+Na]+	265.08352	160.1
[M-H]-	241.08702	159.2
[M+NH4]+	260.12812	170.2
[M+K]+	281.05746	157.1
[M+H-H2O]+	225.09156	147.0
[M+HCOO]-	287.09250	174.8
[M+CH3COO]-	301.10815	188.3
[M+Na-2H]-	263.06897	160.6
[M]+	242.09375	153.9
[M]-	242.09485	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.