CID 3000848

Chembl58811

Structural Information

Molecular Formula
C18H21N3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C#C)NC2=S
InChI
InChI=1S/C18H21N3S/c1-5-14-6-7-16-17-15(14)11-20(9-8-12(2)3)13(4)10-21(17)18(22)19-16/h1,6-8,13H,9-11H2,2-4H3,(H,19,22)/t13-/m0/s1
InChIKey
FXZXYFQUSSNNLA-ZDUSSCGKSA-N
Compound name
(11S)-7-ethynyl-11-methyl-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

0
Patents

311.14563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 178.3
[M+Na]+ 334.13485 189.3
[M-H]- 310.13835 178.1
[M+NH4]+ 329.17945 191.3
[M+K]+ 350.10879 183.6
[M+H-H2O]+ 294.14289 165.4
[M+HCOO]- 356.14383 183.1
[M+CH3COO]- 370.15948 185.9
[M+Na-2H]- 332.12030 175.2
[M]+ 311.14508 173.0
[M]- 311.14618 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.