CID 2825224

3-(4-nitrophenyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CC(=CC=C1C2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O2/c13-12(14)7-3-1-6(2-4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKey
OIGIZPCMVZXYQC-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

96
Patents

190.04907 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.056346 135.5
[M+Na]+ 213.038288 143.5
[M-H]- 189.041794 137.7
[M+NH4]+ 208.082893 150.9
[M+K]+ 229.012228 136.2
[M+H-H2O]+ 173.046330 131.4
[M+HCOO]- 235.047271 158.3
[M+CH3COO]- 249.062921 172.0
[M+Na-2H]- 211.023736 144.8
[M]+ 190.04852142 131.8
[M]- 190.04961858 131.8
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