CID 83355

3,4-xylyloxyacetic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=C(C=C(C=C1)OCC(=O)O)C

InChI

InChI=1S/C10H12O3/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

InChIKey

GIEQJKZWTIFEJM-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 249
Patents: 180.07864 Da
Monoisotopic Mass: 2.1
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]+	181.08592	136.1
[M+Na]+	203.06786	144.5
[M-H]-	179.07136	139.0
[M+NH4]+	198.11246	155.9
[M+K]+	219.04180	143.0
[M+H-H2O]+	163.07590	130.8
[M+HCOO]-	225.07684	158.8
[M+CH3COO]-	239.09249	180.0
[M+Na-2H]-	201.05331	140.8
[M]+	180.07809	138.4
[M]-	180.07919	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe