CID 201760

O-toluic acid, ester with n,n-dimethylglycolamide

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC1=CC=CC=C1C(=O)OCC(=O)N(C)C

InChI

InChI=1S/C12H15NO3/c1-9-6-4-5-7-10(9)12(15)16-8-11(14)13(2)3/h4-7H,8H2,1-3H3

InChIKey

WQYVAOSJBBNIPX-UHFFFAOYSA-N

Compound name

[2-(dimethylamino)-2-oxoethyl] 2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.1052 Da
Monoisotopic Mass: 2.3
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]+	222.112476	148.8
[M+Na]+	244.094418	155.2
[M-H]-	220.097924	153.9
[M+NH4]+	239.139023	167.5
[M+K]+	260.068358	155.4
[M+H-H2O]+	204.102460	142.1
[M+HCOO]-	266.103401	173.0
[M+CH3COO]-	280.119051	194.6
[M+Na-2H]-	242.079866	151.8
[M]+	221.10465142	152.2
[M]-	221.10574858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.