CID 384782

Nsc675217

Structural Information

Molecular Formula
C9H9N5O3
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2N)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O3/c10-13-8(11-12-9(13)15)5-6-1-3-7(4-2-6)14(16)17/h1-4H,5,10H2,(H,12,15)
InChIKey
FTZJIUOQQYVPPI-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.07054 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07782 146.0
[M+Na]+ 258.05976 154.4
[M-H]- 234.06326 148.4
[M+NH4]+ 253.10436 159.4
[M+K]+ 274.03370 146.3
[M+H-H2O]+ 218.06780 141.8
[M+HCOO]- 280.06874 169.2
[M+CH3COO]- 294.08439 182.7
[M+Na-2H]- 256.04521 153.3
[M]+ 235.06999 142.3
[M]- 235.07109 142.3
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.