CID 69374

1,3-benzenedimethanol

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

C1=CC(=CC(=C1)CO)CO

InChI

InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2

InChIKey

YWMLORGQOFONNT-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 6741
Patents: 138.06808 Da
Monoisotopic Mass: 0.2
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	126.4
[M+Na]+	161.05730	134.3
[M-H]-	137.06080	127.7
[M+NH4]+	156.10190	147.0
[M+K]+	177.03124	131.9
[M+H-H2O]+	121.06534	121.6
[M+HCOO]-	183.06628	148.8
[M+CH3COO]-	197.08193	168.2
[M+Na-2H]-	159.04275	133.5
[M]+	138.06753	125.5
[M]-	138.06863	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe