CID 163414

84434-18-4

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCC(C)C(=O)N(C)C1=CC=CC=C1

InChI

InChI=1S/C12H17NO/c1-4-10(2)12(14)13(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3

InChIKey

LNODIGSABOGNBQ-UHFFFAOYSA-N

Compound name

N,2-dimethyl-N-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 248
Patents: 191.13101 Da
Monoisotopic Mass: 2.7
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	144.7
[M+Na]+	214.12023	150.0
[M-H]-	190.12373	149.4
[M+NH4]+	209.16483	164.5
[M+K]+	230.09417	149.6
[M+H-H2O]+	174.12827	138.1
[M+HCOO]-	236.12921	168.3
[M+CH3COO]-	250.14486	190.9
[M+Na-2H]-	212.10568	148.3
[M]+	191.13046	145.6
[M]-	191.13156	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe