CID 3000849

Chembl59279

Structural Information

Molecular Formula
C17H23N3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C)NC2=S
InChI
InChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKey
RZFLHYQFGJSNNI-ZDUSSCGKSA-N
Compound name
(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

301.16125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16853 173.1
[M+Na]+ 324.15047 182.3
[M-H]- 300.15397 174.8
[M+NH4]+ 319.19507 188.6
[M+K]+ 340.12441 179.2
[M+H-H2O]+ 284.15851 166.2
[M+HCOO]- 346.15945 182.9
[M+CH3COO]- 360.17510 182.9
[M+Na-2H]- 322.13592 171.5
[M]+ 301.16070 173.5
[M]- 301.16180 173.5
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

patents stripe