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 169.2
[M+Na]+ 338.01254 189.2
[M+NH4]+ 333.05714 179.4
[M+K]+ 353.98648 179.0
[M-H]- 314.01604 173.0
[M+Na-2H]- 335.99799 176.3
[M]+ 315.02277 174.3
[M]- 315.02387 174.3
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.