CID 18959531

4-formyl-3-methoxybenzoic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c1-13-8-4-6(9(11)12)2-3-7(8)5-10/h2-5H,1H3,(H,11,12)

InChIKey

HYBGYWUQRRQICT-UHFFFAOYSA-N

Compound name

4-formyl-3-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 180.04225 Da
Monoisotopic Mass: 1.2
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]+	181.04953	135.1
[M+Na]+	203.03147	147.1
[M+NH4]+	198.07607	142.0
[M+K]+	219.00541	142.5
[M-H]-	179.03497	135.3
[M+Na-2H]-	201.01692	140.4
[M]+	180.04170	136.6
[M]-	180.04280	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe