CID 278150

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

Structural Information

Molecular Formula

C₂H₂N₄O₂

SMILES

C1=NNN=C1[N+](=O)[O-]

InChI

InChI=1S/C2H2N4O2/c7-6(8)2-1-3-5-4-2/h1H,(H,3,4,5)

InChIKey

YXFWFUSVDJIVIV-UHFFFAOYSA-N

Compound name

4-nitro-2H-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1355
Patents: 114.01778 Da
Monoisotopic Mass: -0.2
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]+	115.02506	115.3
[M+Na]+	137.00700	124.0
[M-H]-	113.01050	114.3
[M+NH4]+	132.05160	134.0
[M+K]+	152.98094	119.2
[M+H-H2O]+	97.015040	112.7
[M+HCOO]-	159.01598	138.7
[M+CH3COO]-	173.03163	157.1
[M+Na-2H]-	134.99245	125.9
[M]+	114.01723	111.5
[M]-	114.01833	111.5

Literature stripe

literature stripe

Patent stripe

patents stripe