CID 3000846

Bromo-methyl-(3-methylbut-2-enyl)[?]thione

Structural Information

Molecular Formula
C16H20BrN3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)Br)NC2=S
InChI
InChI=1S/C16H20BrN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
KLGCHFDLQQTTNC-NSHDSACASA-N
Compound name
(11S)-7-bromo-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

6
References

3
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

literature stripe

Patent stripe

patents stripe