CID 3733887

4-(3-nitro-1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula

C₆H₈N₄O₃

SMILES

CC(=O)CCN1C=NC(=N1)[N+](=O)[O-]

InChI

InChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3

InChIKey

TVOPQTRZSBLUNV-UHFFFAOYSA-N

Compound name

4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 184.05965 Da
Monoisotopic Mass: -0.9
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]+	185.06693	135.1
[M+Na]+	207.04887	145.9
[M+NH4]+	202.09347	140.7
[M+K]+	223.02281	146.7
[M-H]-	183.05237	134.5
[M+Na-2H]-	205.03432	139.0
[M]+	184.05910	135.9
[M]-	184.06020	135.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.