CID 520241

2612-30-8

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

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

InChI

InChI=1S/C10H14O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChIKey

LODRGECCKZZTEQ-UHFFFAOYSA-N

Compound name

2-benzylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 266
Patents: 166.09938 Da
Monoisotopic Mass: 1.1
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]+	167.10666	136.7
[M+Na]+	189.08860	142.5
[M-H]-	165.09210	137.3
[M+NH4]+	184.13320	155.7
[M+K]+	205.06254	140.0
[M+H-H2O]+	149.09664	131.2
[M+HCOO]-	211.09758	157.4
[M+CH3COO]-	225.11323	173.9
[M+Na-2H]-	187.07405	142.1
[M]+	166.09883	135.4
[M]-	166.09993	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe