CID 46533

2-formylphenoxyacetic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

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

InChIKey

ANWMNLAAFDCKMT-UHFFFAOYSA-N

Compound name

2-(2-formylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 493
Patents: 180.04225 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]+	181.04953	133.8
[M+Na]+	203.03147	141.8
[M-H]-	179.03497	136.4
[M+NH4]+	198.07607	153.0
[M+K]+	219.00541	140.4
[M+H-H2O]+	163.03951	128.2
[M+HCOO]-	225.04045	157.2
[M+CH3COO]-	239.05610	177.1
[M+Na-2H]-	201.01692	139.7
[M]+	180.04170	136.0
[M]-	180.04280	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe