CID 39723

Toluin

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CC1=CC=CC=C1N(CCOC)C(=O)CCl

InChI

InChI=1S/C12H16ClNO2/c1-10-5-3-4-6-11(10)14(7-8-16-2)12(15)9-13/h3-6H,7-9H2,1-2H3

InChIKey

SXAAVRUIADQETA-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-methoxyethyl)-N-(2-methylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 194
Patents: 241.08696 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]+	242.09424	153.2
[M+Na]+	264.07618	160.5
[M-H]-	240.07968	158.0
[M+NH4]+	259.12078	172.2
[M+K]+	280.05012	158.0
[M+H-H2O]+	224.08422	147.4
[M+HCOO]-	286.08516	173.5
[M+CH3COO]-	300.10081	196.9
[M+Na-2H]-	262.06163	157.0
[M]+	241.08641	158.7
[M]-	241.08751	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe