CID 3001365

Chembl354236

Structural Information

Molecular Formula
C13H12ClN3OS
SMILES
C1CC(=O)N2C1C3=C4C(=CC(=C3)Cl)NC(=S)N4CC2
InChI
InChI=1S/C13H12ClN3OS/c14-7-5-8-10-1-2-11(18)16(10)3-4-17-12(8)9(6-7)15-13(17)19/h5-6,10H,1-4H2,(H,15,19)
InChIKey
VFDSJXKZZHPDQU-UHFFFAOYSA-N
Compound name
14-chloro-10-sulfanylidene-6,9,11-triazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(16),12,14-trien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.03897 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04625 167.0
[M+Na]+ 316.02819 179.9
[M-H]- 292.03169 170.2
[M+NH4]+ 311.07279 186.2
[M+K]+ 332.00213 175.7
[M+H-H2O]+ 276.03623 161.1
[M+HCOO]- 338.03717 174.5
[M+CH3COO]- 352.05282 178.2
[M+Na-2H]- 314.01364 166.8
[M]+ 293.03842 168.4
[M]- 293.03952 168.4
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.