CID 74651

(2-methylphenoxy)acetic acid

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1=CC=CC=C1OCC(=O)O

InChI

InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

QJVXBRUGKLCUMY-UHFFFAOYSA-N

Compound name

2-(2-methylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 875
Patents: 166.06299 Da
Monoisotopic Mass: 2.0
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]+	167.070266	132.3
[M+Na]+	189.052208	140.2
[M-H]-	165.055714	134.9
[M+NH4]+	184.096813	152.3
[M+K]+	205.026148	138.9
[M+H-H2O]+	149.060250	126.9
[M+HCOO]-	211.061191	155.3
[M+CH3COO]-	225.076841	175.8
[M+Na-2H]-	187.037656	138.2
[M]+	166.06244142	133.7
[M]-	166.06353858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe