CID 601895

3-formylphenoxyacetic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

C1=CC(=CC(=C1)OCC(=O)O)C=O

InChI

InChI=1S/C9H8O4/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

InChIKey

KHBBQMHTRDEPCR-UHFFFAOYSA-N

Compound name

2-(3-formylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 180.04225 Da
Monoisotopic Mass: 1.0
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	135.5
[M+Na]+	203.03147	147.2
[M+NH4]+	198.07607	142.5
[M+K]+	219.00541	142.4
[M-H]-	179.03497	135.7
[M+Na-2H]-	201.01692	141.1
[M]+	180.04170	137.0
[M]-	180.04280	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe