CID 460831

4-chloro-9-methyl-7-phenyl-pyrido[[?]:[?]]thieno[[?]]triazine

Structural Information

Molecular Formula
C15H9ClN4S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=NN=N3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C15H9ClN4S/c1-8-7-10(9-5-3-2-4-6-9)17-15-11(8)12-13(21-15)14(16)19-20-18-12/h2-7H,1H3
InChIKey
MIKIAOQRSFVPLL-UHFFFAOYSA-N
Compound name
6-chloro-13-methyl-11-phenyl-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

312.02365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03093 167.6
[M+Na]+ 335.01287 182.8
[M-H]- 311.01637 172.4
[M+NH4]+ 330.05747 182.9
[M+K]+ 350.98681 174.6
[M+H-H2O]+ 295.02091 159.0
[M+HCOO]- 357.02185 178.6
[M+CH3COO]- 371.03750 179.9
[M+Na-2H]- 332.99832 172.6
[M]+ 312.02310 174.7
[M]- 312.02420 174.7
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.