CID 3858323

59301-21-2

Structural Information

Molecular Formula
C8H7N5O2
SMILES
C1=CC(=CC=C1C2=NC(=NN2)N)[N+](=O)[O-]
InChI
InChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
InChIKey
VNQHSLZBEBYZHO-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

205.05997 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06725 138.2
[M+Na]+ 228.04919 146.1
[M-H]- 204.05269 140.3
[M+NH4]+ 223.09379 152.7
[M+K]+ 244.02313 138.3
[M+H-H2O]+ 188.05723 134.1
[M+HCOO]- 250.05817 161.4
[M+CH3COO]- 264.07382 177.2
[M+Na-2H]- 226.03464 146.7
[M]+ 205.05942 133.2
[M]- 205.06052 133.2
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