CID 3083688

Vanilloylglycine

Structural Information

Molecular Formula

C₁₀H₁₁NO₅

SMILES

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

InChI

InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

InChIKey

LOODYTDRRBLQNH-UHFFFAOYSA-N

Compound name

2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 225.06372 Da
Monoisotopic Mass: 0.8
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]+	226.07100	147.4
[M+Na]+	248.05294	156.5
[M+NH4]+	243.09754	152.5
[M+K]+	264.02688	153.8
[M-H]-	224.05644	146.5
[M+Na-2H]-	246.03839	150.6
[M]+	225.06317	147.9
[M]-	225.06427	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe