CID 13697972

2-chloro-6-(4-nitrophenyl)-13-phenyl-5h-dibenzo(d,h)(1,3,6)triazonine

Structural Information

Molecular Formula
C26H17ClN4O2
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NC(=NC4=CC=CC=C4N2)C5=CC=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C26H17ClN4O2/c27-19-12-15-22-21(16-19)25(17-6-2-1-3-7-17)28-23-8-4-5-9-24(23)30-26(29-22)18-10-13-20(14-11-18)31(32)33/h1-16,28H
InChIKey
VDVCFZQMHFDMHG-UHFFFAOYSA-N
Compound name
2-chloro-6-(4-nitrophenyl)-13-phenyl-12H-benzo[d][1,3,7]benzotriazonine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.104 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11128 219.8
[M+Na]+ 475.09322 212.8
[M-H]- 451.09672 216.1
[M+NH4]+ 470.13782 216.2
[M+K]+ 491.06716 214.2
[M+H-H2O]+ 435.10126 207.7
[M+HCOO]- 497.10220 216.4
[M+CH3COO]- 511.11785 216.5
[M+Na-2H]- 473.07867 216.4
[M]+ 452.10345 216.1
[M]- 452.10455 216.1
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

No patent data available for this compound.