CID 21700134

179178-90-6

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

COC(=O)CC1=CC=CC(=C1)CC(=O)O

InChI

InChI=1S/C11H12O4/c1-15-11(14)7-9-4-2-3-8(5-9)6-10(12)13/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

CVSJWBIWUPDLBV-UHFFFAOYSA-N

Compound name

2-[3-(2-methoxy-2-oxoethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 208.07356 Da
Monoisotopic Mass: 1.3
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]+	209.08084	143.5
[M+Na]+	231.06278	150.5
[M-H]-	207.06628	145.9
[M+NH4]+	226.10738	161.6
[M+K]+	247.03672	149.1
[M+H-H2O]+	191.07082	137.6
[M+HCOO]-	253.07176	165.2
[M+CH3COO]-	267.08741	183.3
[M+Na-2H]-	229.04823	147.0
[M]+	208.07301	145.7
[M]-	208.07411	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe