CID 43794768

4-mdmc

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CC1=CC=C(C=C1)C(=O)C(C)N(C)C

InChI

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

InChIKey

FXLSIGLYVVJURY-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-1-(4-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 191.13101 Da
Monoisotopic Mass: 2.4
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]+	192.138286	143.5
[M+Na]+	214.120228	149.6
[M-H]-	190.123734	148.5
[M+NH4]+	209.164833	163.5
[M+K]+	230.094168	149.3
[M+H-H2O]+	174.128270	137.2
[M+HCOO]-	236.129211	167.0
[M+CH3COO]-	250.144861	192.8
[M+Na-2H]-	212.105676	146.5
[M]+	191.13046142	144.9
[M]-	191.13155858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe