CID 3001366

Chembl353913

Structural Information

Molecular Formula
C14H16ClN3S
SMILES
C1CCN2CCN3C4=C(C2C1)C=C(C=C4NC3=S)Cl
InChI
InChI=1S/C14H16ClN3S/c15-9-7-10-12-3-1-2-4-17(12)5-6-18-13(10)11(8-9)16-14(18)19/h7-8,12H,1-6H2,(H,16,19)
InChIKey
BVFHTTDJIJKAGO-UHFFFAOYSA-N
Compound name
15-chloro-7,10,12-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),13,15-triene-11-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.07535 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08263 165.1
[M+Na]+ 316.06457 175.9
[M-H]- 292.06807 166.9
[M+NH4]+ 311.10917 182.3
[M+K]+ 332.03851 171.5
[M+H-H2O]+ 276.07261 158.2
[M+HCOO]- 338.07355 169.8
[M+CH3COO]- 352.08920 175.2
[M+Na-2H]- 314.05002 167.2
[M]+ 293.07480 163.6
[M]- 293.07590 163.6
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.