CID 135406868

Nitrotriazolone

Structural Information

Molecular Formula
C2H2N4O3
SMILES
C1(=O)NC(=NN1)[N+](=O)[O-]
InChI
InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)
InChIKey
QJTIRVUEVSKJTK-UHFFFAOYSA-N
Compound name
3-nitro-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

770
Patents

130.0127 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.01998 117.9
[M+Na]+ 153.00192 127.2
[M-H]- 129.00542 116.0
[M+NH4]+ 148.04652 135.4
[M+K]+ 168.97586 121.2
[M+H-H2O]+ 113.00996 115.8
[M+HCOO]- 175.01090 140.2
[M+CH3COO]- 189.02655 156.5
[M+Na-2H]- 150.98737 127.5
[M]+ 130.01215 113.3
[M]- 130.01325 113.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.