CID 11505

4-methylbenzyl alcohol

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

CC1=CC=C(C=C1)CO

InChI

InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChIKey

KMTDMTZBNYGUNX-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 45
References: 14028
Patents: 122.073166 Da
Monoisotopic Mass: 1.6
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]+	123.080442	122.3
[M+Na]+	145.062384	130.7
[M-H]-	121.065890	125.1
[M+NH4]+	140.106989	144.4
[M+K]+	161.036324	128.8
[M+H-H2O]+	105.070426	117.5
[M+HCOO]-	167.071367	146.0
[M+CH3COO]-	181.087017	168.8
[M+Na-2H]-	143.047832	130.0
[M]+	122.07261742	121.8
[M]-	122.07371458	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe