CID 703728

315676-39-2

Structural Information

Molecular Formula
C15H10ClN3OS
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)C4=CC=CC=C4C(=N3)Cl)C
InChI
InChI=1S/C15H10ClN3OS/c1-7-8(2)21-14-11(7)15(20)19-13(17-14)10-6-4-3-5-9(10)12(16)18-19/h3-6H,1-2H3
InChIKey
VFFNLLXTKBUJGA-UHFFFAOYSA-N
Compound name
8-chloro-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.02332 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03060 168.4
[M+Na]+ 338.01254 186.0
[M-H]- 314.01604 173.2
[M+NH4]+ 333.05714 186.8
[M+K]+ 353.98648 178.1
[M+H-H2O]+ 298.02058 161.8
[M+HCOO]- 360.02152 180.7
[M+CH3COO]- 374.03717 181.9
[M+Na-2H]- 335.99799 173.7
[M]+ 315.02277 179.4
[M]- 315.02387 179.4
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.