CID 57555224

877858-46-3

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1=C(C=CC(=C1)C(=O)OC)CC(=O)O

InChI

InChI=1S/C11H12O4/c1-7-5-9(11(14)15-2)4-3-8(7)6-10(12)13/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey

VCRYFPSMXFXRIO-UHFFFAOYSA-N

Compound name

2-(4-methoxycarbonyl-2-methylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 208.07356 Da
Monoisotopic Mass: 1.6
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]+	209.080836	142.4
[M+Na]+	231.062778	150.4
[M-H]-	207.066284	145.2
[M+NH4]+	226.107383	160.9
[M+K]+	247.036718	149.1
[M+H-H2O]+	191.070820	136.9
[M+HCOO]-	253.071761	164.2
[M+CH3COO]-	267.087411	184.6
[M+Na-2H]-	229.048226	145.4
[M]+	208.07301142	145.0
[M]-	208.07410858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe