CID 16488

5-carboxyvanillic acid

Structural Information

Molecular Formula

C₉H₈O₆

SMILES

COC1=CC(=CC(=C1O)C(=O)O)C(=O)O

InChI

InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)

InChIKey

NLSSJYQPZIQJNC-UHFFFAOYSA-N

Compound name

4-hydroxy-5-methoxybenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 23
Patents: 212.03209 Da
Monoisotopic Mass: 1.5
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]+	213.03937	139.0
[M+Na]+	235.02131	147.4
[M-H]-	211.02481	139.5
[M+NH4]+	230.06591	155.8
[M+K]+	250.99525	146.2
[M+H-H2O]+	195.02935	133.9
[M+HCOO]-	257.03029	158.7
[M+CH3COO]-	271.04594	180.2
[M+Na-2H]-	233.00676	141.4
[M]+	212.03154	140.5
[M]-	212.03264	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe