CID 87855

18934-20-8

Structural Information

Molecular Formula

C₁₃H₁₅N₃

SMILES

CC1=CC(=CC=C1)N(CCC#N)CCC#N

InChI

InChI=1S/C13H15N3/c1-12-5-2-6-13(11-12)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3

InChIKey

KOLCFYBQZNXWET-UHFFFAOYSA-N

Compound name

3-[N-(2-cyanoethyl)-3-methylanilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 84
Patents: 213.1266 Da
Monoisotopic Mass: 2.2
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]+	214.13388	175.4
[M+Na]+	236.11582	183.7
[M+NH4]+	231.16042	176.2
[M+K]+	252.08976	172.3
[M-H]-	212.11932	166.3
[M+Na-2H]-	234.10127	174.9
[M]+	213.12605	172.7
[M]-	213.12715	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe