CID 66744

94-21-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

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

InChI

InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3

InChIKey

DNRTTXXWWAKULZ-UHFFFAOYSA-N

Compound name

3-(4-formyl-N-methylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 137
Patents: 188.09496 Da
Monoisotopic Mass: 1.2
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]+	189.10224	142.3
[M+Na]+	211.08418	151.4
[M-H]-	187.08768	146.6
[M+NH4]+	206.12878	160.3
[M+K]+	227.05812	149.1
[M+H-H2O]+	171.09222	129.3
[M+HCOO]-	233.09316	164.2
[M+CH3COO]-	247.10881	200.7
[M+Na-2H]-	209.06963	147.7
[M]+	188.09441	139.2
[M]-	188.09551	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe