CID 3000353

R86085

Structural Information

Molecular Formula
C16H20ClN3S
SMILES
C[C@H]1CN2C3=C(CN1CCC4CC4)C=C(C=C3NC2=S)Cl
InChI
InChI=1S/C16H20ClN3S/c1-10-8-20-15-12(9-19(10)5-4-11-2-3-11)6-13(17)7-14(15)18-16(20)21/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKey
LAACFMMYUGCGHA-JTQLQIEISA-N
Compound name
(11S)-6-chloro-10-(2-cyclopropylethyl)-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11394 171.2
[M+Na]+ 344.09588 182.7
[M-H]- 320.09938 175.3
[M+NH4]+ 339.14048 181.9
[M+K]+ 360.06982 177.6
[M+H-H2O]+ 304.10392 163.4
[M+HCOO]- 366.10486 178.3
[M+CH3COO]- 380.12051 180.7
[M+Na-2H]- 342.08133 170.7
[M]+ 321.10611 174.5
[M]- 321.10721 174.5
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.