CID 710710

92133-97-6

Structural Information

Molecular Formula

C₁₃H₈N₄O₃

SMILES

C1=CC=C2C(=C1)N=NN2C(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H8N4O3/c18-13(9-4-3-5-10(8-9)17(19)20)16-12-7-2-1-6-11(12)14-15-16/h1-8H

InChIKey

MXXZHDYGAKNXLA-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl-(3-nitrophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 268.05963 Da
Monoisotopic Mass: 2.5
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]+	269.06691	153.7
[M+Na]+	291.04885	169.3
[M+NH4]+	286.09345	160.8
[M+K]+	307.02279	167.6
[M-H]-	267.05235	157.4
[M+Na-2H]-	289.03430	162.3
[M]+	268.05908	156.8
[M]-	268.06018	156.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.