CID 19844

Methyl vanillate

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

COC1=C(C=CC(=C1)C(=O)OC)O

InChI

InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

InChIKey

BVWTXUYLKBHMOX-UHFFFAOYSA-N

Compound name

methyl 4-hydroxy-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 30
References: 2206
Patents: 182.0579 Da
Monoisotopic Mass: 1.8
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]+	183.06518	136.0
[M+Na]+	205.04712	148.0
[M+NH4]+	200.09172	143.2
[M+K]+	221.02106	143.5
[M-H]-	181.05062	136.5
[M+Na-2H]-	203.03257	141.4
[M]+	182.05735	137.6
[M]-	182.05845	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe