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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06691 155.4
[M+Na]+ 291.04885 164.3
[M-H]- 267.05235 160.3
[M+NH4]+ 286.09345 169.2
[M+K]+ 307.02279 156.2
[M+H-H2O]+ 251.05689 150.4
[M+HCOO]- 313.05783 178.4
[M+CH3COO]- 327.07348 189.6
[M+Na-2H]- 289.03430 164.7
[M]+ 268.05908 155.7
[M]- 268.06018 155.7
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

No patent data available for this compound.