CID 12245933

3-(3-amino-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula

C₆H₈N₄

SMILES

C1=CN(N=C1N)CCC#N

InChI

InChI=1S/C6H8N4/c7-3-1-4-10-5-2-6(8)9-10/h2,5H,1,4H2,(H2,8,9)

InChIKey

MHMTZDHAMDKMIJ-UHFFFAOYSA-N

Compound name

3-(3-aminopyrazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 136.07489 Da
Monoisotopic Mass: -0.5
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]+	137.082166	125.2
[M+Na]+	159.064108	134.9
[M-H]-	135.067614	125.1
[M+NH4]+	154.108713	143.2
[M+K]+	175.038048	133.2
[M+H-H2O]+	119.072150	110.8
[M+HCOO]-	181.073091	145.2
[M+CH3COO]-	195.088741	187.2
[M+Na-2H]-	157.049556	130.8
[M]+	136.07434142	119.0
[M]-	136.07543858	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe