CID 117975

27419-90-5

Structural Information

Molecular Formula

C₁₄H₁₇N₃O

SMILES

C1=CC=C(C=C1)N(CCC#N)CCOCCC#N

InChI

InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2

InChIKey

AEMNOPYAEDEKIP-UHFFFAOYSA-N

Compound name

3-[N-[2-(2-cyanoethoxy)ethyl]anilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 243.13716 Da
Monoisotopic Mass: 1.3
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]+	244.14444	181.6
[M+Na]+	266.12638	189.3
[M+NH4]+	261.17098	182.0
[M+K]+	282.10032	177.9
[M-H]-	242.12988	172.2
[M+Na-2H]-	264.11183	180.7
[M]+	243.13661	178.7
[M]-	243.13771	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe