CID 13271094

3-(1h-1,2,4-triazol-1-yl)propanenitrile

Structural Information

Molecular Formula

C₅H₆N₄

SMILES

C1=NN(C=N1)CCC#N

InChI

InChI=1S/C5H6N4/c6-2-1-3-9-5-7-4-8-9/h4-5H,1,3H2

InChIKey

FSRNFKKSRMNQDG-UHFFFAOYSA-N

Compound name

3-(1,2,4-triazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 122.05925 Da
Monoisotopic Mass: -0.4
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]+	123.06653	125.6
[M+Na]+	145.04847	136.8
[M+NH4]+	140.09307	129.7
[M+K]+	161.02241	129.8
[M-H]-	121.05197	118.2
[M+Na-2H]-	143.03392	129.3
[M]+	122.05870	124.1
[M]-	122.05980	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe