CID 101360

92335-33-6

Structural Information

Molecular Formula
C8H8N4O2
SMILES
C1CN(N=N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O2/c13-12(14)8-3-1-7(2-4-8)11-6-5-9-10-11/h1-4H,5-6H2
InChIKey
WQCJECYSKCWHIN-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-4,5-dihydrotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

192.06473 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.072006 137.3
[M+Na]+ 215.053948 144.7
[M-H]- 191.057454 140.4
[M+NH4]+ 210.098553 153.2
[M+K]+ 231.027888 138.6
[M+H-H2O]+ 175.061990 132.9
[M+HCOO]- 237.062931 160.1
[M+CH3COO]- 251.078581 175.1
[M+Na-2H]- 213.039396 146.0
[M]+ 192.06418142 134.0
[M]- 192.06527858 134.0
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

patents stripe