CID 3001364

Chembl165204

Structural Information

Molecular Formula
C13H14ClN3S
SMILES
C1CC2C3=C4C(=CC(=C3)Cl)NC(=S)N4CCN2C1
InChI
InChI=1S/C13H14ClN3S/c14-8-6-9-11-2-1-3-16(11)4-5-17-12(9)10(7-8)15-13(17)18/h6-7,11H,1-5H2,(H,15,18)
InChIKey
KNRRUWBFHAJOHY-UHFFFAOYSA-N
Compound name
14-chloro-6,9,11-triazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(16),12,14-triene-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.0597 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06698 163.4
[M+Na]+ 302.04892 175.6
[M-H]- 278.05242 166.3
[M+NH4]+ 297.09352 183.1
[M+K]+ 318.02286 171.2
[M+H-H2O]+ 262.05696 157.2
[M+HCOO]- 324.05790 170.7
[M+CH3COO]- 338.07355 174.6
[M+Na-2H]- 300.03437 163.8
[M]+ 279.05915 163.9
[M]- 279.06025 163.9
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.