CID 102888

2869-25-2

Structural Information

Molecular Formula

C₆H₉N₃

SMILES

CC(C#N)NC(C)C#N

InChI

InChI=1S/C6H9N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,1-2H3

InChIKey

DABJAQQQVTVZMF-UHFFFAOYSA-N

Compound name

2-(1-cyanoethylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 190
Patents: 123.07965 Da
Monoisotopic Mass: 0.2
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]+	124.086926	141.2
[M+Na]+	146.068868	149.1
[M-H]-	122.072374	143.4
[M+NH4]+	141.113473	155.6
[M+K]+	162.042808	149.0
[M+H-H2O]+	106.076910	126.9
[M+HCOO]-	168.077851	153.6
[M+CH3COO]-	182.093501	211.0
[M+Na-2H]-	144.054316	143.4
[M]+	123.07910142	132.6
[M]-	123.08019858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe