CID 1382059

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

Structural Information

Molecular Formula

C₄H₄N₄

SMILES

C1=NNC(=N1)CC#N

InChI

InChI=1S/C4H4N4/c5-2-1-4-6-3-7-8-4/h3H,1H2,(H,6,7,8)

InChIKey

MOTRJRQYFMTRNY-UHFFFAOYSA-N

Compound name

2-(1H-1,2,4-triazol-5-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 108.043594 Da
Monoisotopic Mass: -0.3
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]+	109.05087	122.2
[M+Na]+	131.03281	133.0
[M+NH4]+	126.07742	126.1
[M+K]+	147.00675	126.5
[M-H]-	107.03632	114.3
[M+Na-2H]-	129.01826	125.5
[M]+	108.04305	120.4
[M]-	108.04414	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe