CID 135486402

57508-55-1

Structural Information

Molecular Formula
C8H6N4O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NNC(=O)N2
InChI
InChI=1S/C8H6N4O3/c13-8-9-7(10-11-8)5-2-1-3-6(4-5)12(14)15/h1-4H,(H2,9,10,11,13)
InChIKey
GWBITECELKZDFX-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe