CID 135484992

Nsc678394

Structural Information

Molecular Formula
C8H6N4O3
SMILES
C1=CC(=CC=C1C2=NNC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O3/c13-8-9-7(10-11-8)5-1-3-6(4-2-5)12(14)15/h1-4H,(H2,9,10,11,13)
InChIKey
NDTKZJMWHPUVQG-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

206.04399 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05127 138.4
[M+Na]+ 229.03321 146.9
[M-H]- 205.03671 139.7
[M+NH4]+ 224.07781 152.6
[M+K]+ 245.00715 138.6
[M+H-H2O]+ 189.04125 134.7
[M+HCOO]- 251.04219 160.0
[M+CH3COO]- 265.05784 171.6
[M+Na-2H]- 227.01866 146.7
[M]+ 206.04344 133.9
[M]- 206.04454 133.9
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

patents stripe