CID 13697974

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

Structural Information

Molecular Formula
C29H24ClN3O3
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C29H24ClN3O3/c1-34-25-15-19(16-26(35-2)28(25)36-3)29-32-22-14-13-20(30)17-21(22)27(18-9-5-4-6-10-18)31-23-11-7-8-12-24(23)33-29/h4-17,31H,1-3H3
InChIKey
JZMBJJVZXGPKGB-UHFFFAOYSA-N
Compound name
2-chloro-13-phenyl-6-(3,4,5-trimethoxyphenyl)-12H-benzo[d][1,3,7]benzotriazonine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.1506 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.15788 220.5
[M+Na]+ 520.13982 213.1
[M-H]- 496.14332 216.6
[M+NH4]+ 515.18442 216.7
[M+K]+ 536.11376 214.6
[M+H-H2O]+ 480.14786 208.1
[M+HCOO]- 542.14880 216.9
[M+CH3COO]- 556.16445 217.0
[M+Na-2H]- 518.12527 216.8
[M]+ 497.15005 216.6
[M]- 497.15115 216.6
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.