CID 460833

4-chloro-7,9-diphenyl-pyrido[[?]:[?]]thieno[[?]]triazine

Structural Information

Molecular Formula
C20H11ClN4S
SMILES
C1=CC=C(C=C1)C2=CC(=NC3=C2C4=C(S3)C(=NN=N4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C20H11ClN4S/c21-19-18-17(23-25-24-19)16-14(12-7-3-1-4-8-12)11-15(22-20(16)26-18)13-9-5-2-6-10-13/h1-11H
InChIKey
DKVAQTAITHHJDK-UHFFFAOYSA-N
Compound name
6-chloro-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.0393 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04658 184.6
[M+Na]+ 397.02852 198.8
[M-H]- 373.03202 191.9
[M+NH4]+ 392.07312 196.6
[M+K]+ 413.00246 189.1
[M+H-H2O]+ 357.03656 174.2
[M+HCOO]- 419.03750 195.1
[M+CH3COO]- 433.05315 195.4
[M+Na-2H]- 395.01397 189.3
[M]+ 374.03875 190.7
[M]- 374.03985 190.7
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.