CID 3000352

R85787

Structural Information

Molecular Formula
C16H20ClN3S
SMILES
C[C@H]1CN2C3=C(CN1CC4CCC4)C=C(C=C3NC2=S)Cl
InChI
InChI=1S/C16H20ClN3S/c1-10-7-20-15-12(9-19(10)8-11-3-2-4-11)5-13(17)6-14(15)18-16(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKey
PKZAJUIHMAJLNC-JTQLQIEISA-N
Compound name
(11S)-6-chloro-10-(cyclobutylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.10666 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11394 172.2
[M+Na]+ 344.09588 181.3
[M-H]- 320.09938 175.9
[M+NH4]+ 339.14048 181.5
[M+K]+ 360.06982 179.2
[M+H-H2O]+ 304.10392 160.4
[M+HCOO]- 366.10486 177.5
[M+CH3COO]- 380.12051 181.4
[M+Na-2H]- 342.08133 171.0
[M]+ 321.10611 180.4
[M]- 321.10721 180.4
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.