CID 87070

17354-79-9

Structural Information

Molecular Formula

C₁₃H₁₃N₃O

SMILES

C1=CC(=CC=C1C=O)N(CCC#N)CCC#N

InChI

InChI=1S/C13H13N3O/c14-7-1-9-16(10-2-8-15)13-5-3-12(11-17)4-6-13/h3-6,11H,1-2,9-10H2

InChIKey

VWILPRABHZNINB-UHFFFAOYSA-N

Compound name

3-[N-(2-cyanoethyl)-4-formylanilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 43
Patents: 227.10587 Da
Monoisotopic Mass: 0.9
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]+	228.11315	177.5
[M+Na]+	250.09509	185.5
[M+NH4]+	245.13969	177.8
[M+K]+	266.06903	174.4
[M-H]-	226.09859	168.0
[M+Na-2H]-	248.08054	176.6
[M]+	227.10532	174.6
[M]-	227.10642	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe