CID 76685

3217-00-3

Structural Information

Molecular Formula

C₈H₁₄N₄

SMILES

C(CNCCNCCC#N)C#N

InChI

InChI=1S/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2

InChIKey

RHRVANRKEISTIR-UHFFFAOYSA-N

Compound name

3-[2-(2-cyanoethylamino)ethylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 253
Patents: 166.12184 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]+	167.12912	145.6
[M+Na]+	189.11106	152.4
[M-H]-	165.11456	147.2
[M+NH4]+	184.15566	158.6
[M+K]+	205.08500	151.9
[M+H-H2O]+	149.11910	130.7
[M+HCOO]-	211.12004	159.4
[M+CH3COO]-	225.13569	217.0
[M+Na-2H]-	187.09651	149.1
[M]+	166.12129	137.8
[M]-	166.12239	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe