CID 3000237

R-82913

Structural Information

Molecular Formula
C16H20ClN3S
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
InChI
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
RCSLUNOLLUVOOG-NSHDSACASA-N
Compound name
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

94
References

270
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 174.5
[M+Na]+ 344.09588 185.4
[M-H]- 320.09938 176.0
[M+NH4]+ 339.14048 190.2
[M+K]+ 360.06982 181.3
[M+H-H2O]+ 304.10392 167.5
[M+HCOO]- 366.10486 180.4
[M+CH3COO]- 380.12051 184.4
[M+Na-2H]- 342.08133 173.1
[M]+ 321.10611 176.2
[M]- 321.10721 176.2
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

patents stripe