CID 14090

Phenylglyoxal

Structural Information

Molecular Formula

C₈H₆O₂

SMILES

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

InChI

InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H

InChIKey

OJUGVDODNPJEEC-UHFFFAOYSA-N

Compound name

2-oxo-2-phenylacetaldehyde

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 679
References: 20090
Patents: 134.03677 Da
Monoisotopic Mass: 1.7
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]+	135.044046	123.0
[M+Na]+	157.025988	131.2
[M-H]-	133.029494	126.9
[M+NH4]+	152.070593	144.7
[M+K]+	172.999928	129.9
[M+H-H2O]+	117.034030	117.7
[M+HCOO]-	179.034971	147.9
[M+CH3COO]-	193.050621	171.4
[M+Na-2H]-	155.011436	130.7
[M]+	134.03622142	123.4
[M]-	134.03731858	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe