CID 3733887

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06693 135.6
[M+Na]+ 207.04887 143.7
[M-H]- 183.05237 135.9
[M+NH4]+ 202.09347 152.3
[M+K]+ 223.02281 139.2
[M+H-H2O]+ 167.05691 132.4
[M+HCOO]- 229.05785 158.6
[M+CH3COO]- 243.07350 174.8
[M+Na-2H]- 205.03432 142.9
[M]+ 184.05910 135.5
[M]- 184.06020 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.