CID 81325

Methyl 4-(hydroxymethyl)benzoate

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

COC(=O)C1=CC=C(C=C1)CO

InChI

InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

InChIKey

VBWFYEFYHJRJER-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1472
Patents: 166.06299 Da
Monoisotopic Mass: 1.4
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]+	167.070266	132.5
[M+Na]+	189.052208	140.5
[M-H]-	165.055714	135.2
[M+NH4]+	184.096813	152.6
[M+K]+	205.026148	139.2
[M+H-H2O]+	149.060250	127.2
[M+HCOO]-	211.061191	155.5
[M+CH3COO]-	225.076841	175.2
[M+Na-2H]-	187.037656	138.4
[M]+	166.06244142	133.9
[M]-	166.06353858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe