CID 7149

1-phenyl-1,2-ethanediol

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

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

InChI

InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2

InChIKey

PWMWNFMRSKOCEY-UHFFFAOYSA-N

Compound name

1-phenylethane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 107
References: 18340
Patents: 138.06808 Da
Monoisotopic Mass: 0.4
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]+	139.07536	127.3
[M+Na]+	161.05730	134.0
[M-H]-	137.06080	128.3
[M+NH4]+	156.10190	147.6
[M+K]+	177.03124	132.1
[M+H-H2O]+	121.06534	122.3
[M+HCOO]-	183.06628	148.7
[M+CH3COO]-	197.08193	167.9
[M+Na-2H]-	159.04275	133.9
[M]+	138.06753	125.4
[M]-	138.06863	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe