CID 24846979

8-chloro-6-phenyl-12-((4-ethoxyphenyl)thiourea)-11h-dibenzo(b,g)(1,3,6)triazonine

Structural Information

Molecular Formula
C30H26ClN5OS
SMILES
CCOC1=CC=C(C=C1)NC(=S)NCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C30H26ClN5OS/c1-2-37-23-15-13-22(14-16-23)33-30(38)32-19-28-34-25-17-12-21(31)18-24(25)29(20-8-4-3-5-9-20)36-27-11-7-6-10-26(27)35-28/h3-18,36H,2,19H2,1H3,(H2,32,33,38)
InChIKey
HVTRKKVDSNODEC-UHFFFAOYSA-N
Compound name
1-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-3-(4-ethoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.15466 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.16194 210.2
[M+Na]+ 562.14388 212.7
[M+NH4]+ 557.18848 211.0
[M+K]+ 578.11782 208.8
[M-H]- 538.14738 211.3
[M+Na-2H]- 560.12933 209.5
[M]+ 539.15411 211.1
[M]- 539.15521 211.1
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.