CID 4284

Diethyltoluamide

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCN(CC)C(=O)C1=CC=CC(=C1)C

InChI

InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

InChIKey

MMOXZBCLCQITDF-UHFFFAOYSA-N

Compound name

N,N-diethyl-3-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1096
References: 30712
Patents: 191.13101 Da
Monoisotopic Mass: 2.0
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]+	192.13829	143.7
[M+Na]+	214.12023	150.2
[M-H]-	190.12373	148.8
[M+NH4]+	209.16483	164.0
[M+K]+	230.09417	149.4
[M+H-H2O]+	174.12827	137.4
[M+HCOO]-	236.12921	168.3
[M+CH3COO]-	250.14486	191.2
[M+Na-2H]-	212.10568	148.0
[M]+	191.13046	145.7
[M]-	191.13156	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe