CID 135489804

Nsc678391

Structural Information

Molecular Formula
C9H8N4O3
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O3/c14-9-10-8(11-12-9)5-6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11,12,14)
InChIKey
LSBKXAKAWCNZNU-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05965 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06693 143.0
[M+Na]+ 243.04887 151.1
[M-H]- 219.05237 144.1
[M+NH4]+ 238.09347 156.7
[M+K]+ 259.02281 142.5
[M+H-H2O]+ 203.05691 139.2
[M+HCOO]- 265.05785 164.3
[M+CH3COO]- 279.07350 174.6
[M+Na-2H]- 241.03432 150.8
[M]+ 220.05910 138.8
[M]- 220.06020 138.8
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.