CID 3000854

Chembl432516

Structural Information

Molecular Formula
C16H20BrN3S
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC(=C3NC2=S)Br
InChI
InChI=1S/C16H20BrN3S/c1-10(2)6-7-19-9-12-4-5-13(17)14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
DJSIOKGFGXTSPC-NSHDSACASA-N
Compound name
(11S)-5-bromo-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
1
Annotation Hits

5
References

0
Patents

365.05612 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06340 170.3
[M+Na]+ 388.04534 182.9
[M-H]- 364.04884 174.8
[M+NH4]+ 383.08994 187.2
[M+K]+ 404.01928 172.5
[M+H-H2O]+ 348.05338 170.0
[M+HCOO]- 410.05432 179.2
[M+CH3COO]- 424.06997 182.1
[M+Na-2H]- 386.03079 171.4
[M]+ 365.05557 188.0
[M]- 365.05667 188.0
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.