CID 54129518

Methyl 3-(hydroxymethyl)-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=C(C=CC=C1C(=O)OC)CO

InChI

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

InChIKey

CFXOTZVREXJKQN-UHFFFAOYSA-N

Compound name

methyl 3-(hydroxymethyl)-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 180.07864 Da
Monoisotopic Mass: 1.3
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]+	181.085916	136.4
[M+Na]+	203.067858	144.8
[M-H]-	179.071364	139.3
[M+NH4]+	198.112463	156.2
[M+K]+	219.041798	143.3
[M+H-H2O]+	163.075900	131.1
[M+HCOO]-	225.076841	159.1
[M+CH3COO]-	239.092491	179.4
[M+Na-2H]-	201.053306	141.0
[M]+	180.07809142	138.5
[M]-	180.07918858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe