CID 23021531

Methyl 4-(hydroxymethyl)-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=C(C=CC(=C1)CO)C(=O)OC

InChI

InChI=1S/C10H12O3/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5,11H,6H2,1-2H3

InChIKey

DSCDSFHUSZSPLM-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 180.07864 Da
Monoisotopic Mass: 1.9
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]+	181.08592	136.4
[M+Na]+	203.06786	144.8
[M-H]-	179.07136	139.3
[M+NH4]+	198.11246	156.2
[M+K]+	219.04180	143.3
[M+H-H2O]+	163.07590	131.1
[M+HCOO]-	225.07684	159.1
[M+CH3COO]-	239.09249	179.4
[M+Na-2H]-	201.05331	141.0
[M]+	180.07809	138.5
[M]-	180.07919	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe