CID 11789983

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

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC=NN2
InChI
InChI=1S/C8H6N4O2/c13-12(14)7-3-1-2-6(4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKey
STXJRVLVLGGYPJ-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.04907 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05635 135.3
[M+Na]+ 213.03829 148.9
[M+NH4]+ 208.08289 142.4
[M+K]+ 229.01223 147.9
[M-H]- 189.04179 138.0
[M+Na-2H]- 211.02374 143.3
[M]+ 190.04852 137.7
[M]- 190.04962 137.7
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