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: 643
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	112.1
[M+Na]+	117.01717	122.5
[M-H]-	93.020674	109.8
[M+NH4]+	112.06177	129.9
[M+K]+	132.99111	121.0
[M+H-H2O]+	77.025210	97.6
[M+HCOO]-	139.02615	130.0
[M+CH3COO]-	153.04180	124.4
[M+Na-2H]-	115.00262	119.9
[M]+	94.027401	105.0
[M]-	94.028499	105.0

Literature stripe

literature stripe

Patent stripe

patents stripe