CID 5245766

1h-1,2,3-triazole-4-carbonitrile

Structural Information

Molecular Formula

C₃H₂N₄

SMILES

C1=NNN=C1C#N

InChI

InChI=1S/C3H2N4/c4-1-3-2-5-7-6-3/h2H,(H,5,6,7)

InChIKey

UVQSQWZYJWNHSU-UHFFFAOYSA-N

Compound name

2H-triazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 496
Patents: 94.02795 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]+	95.035226	118.2
[M+Na]+	117.01717	129.2
[M+NH4]+	112.06177	122.2
[M+K]+	132.99111	122.8
[M-H]-	93.020674	110.3
[M+Na-2H]-	115.00262	121.8
[M]+	94.027401	116.4
[M]-	94.028499	116.4

Literature stripe

literature stripe

Patent stripe

patents stripe