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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.07201	137.3
[M+Na]+	215.05395	144.7
[M-H]-	191.05745	140.4
[M+NH4]+	210.09855	153.2
[M+K]+	231.02789	138.6
[M+H-H2O]+	175.06199	132.9
[M+HCOO]-	237.06293	160.1
[M+CH3COO]-	251.07858	175.1
[M+Na-2H]-	213.03940	146.0
[M]+	192.06418	134.0
[M]-	192.06528	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe