CID 10536335

Benzeneacetic acid, 4-(methoxycarbonyl)-, methyl ester

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

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

InChIKey

QAQYBHOZQQRJBA-UHFFFAOYSA-N

Compound name

methyl 4-(2-methoxy-2-oxoethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 208
Patents: 208.07356 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]+	209.080836	142.9
[M+Na]+	231.062778	150.4
[M-H]-	207.066284	146.8
[M+NH4]+	226.107383	161.8
[M+K]+	247.036718	150.0
[M+H-H2O]+	191.070820	136.8
[M+HCOO]-	253.071761	166.2
[M+CH3COO]-	267.087411	185.2
[M+Na-2H]-	229.048226	147.0
[M]+	208.07301142	146.9
[M]-	208.07410858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe