CID 3006158

(5s)-10-bromo-6-(2,2-dimethylbut-3-en-1-yl)-5-methyl-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1h)-thione

Structural Information

Molecular Formula
C17H22BrN3S
SMILES
C[C@H]1CN2C3=C(CN1CC(C)(C)C=C)C=CC(=C3NC2=S)Br
InChI
InChI=1S/C17H22BrN3S/c1-5-17(3,4)10-20-9-12-6-7-13(18)14-15(12)21(8-11(20)2)16(22)19-14/h5-7,11H,1,8-10H2,2-4H3,(H,19,22)/t11-/m0/s1
InChIKey
JUTKTGMVYPCIDR-NSHDSACASA-N
Compound name
(11S)-5-bromo-10-(2,2-dimethylbut-3-enyl)-11-methyl-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

1
References

0
Patents

379.07178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07906 177.6
[M+Na]+ 402.06100 190.2
[M-H]- 378.06450 182.0
[M+NH4]+ 397.10560 194.0
[M+K]+ 418.03494 179.6
[M+H-H2O]+ 362.06904 177.4
[M+HCOO]- 424.06998 185.6
[M+CH3COO]- 438.08563 189.0
[M+Na-2H]- 400.04645 179.6
[M]+ 379.07123 195.6
[M]- 379.07233 195.6
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

No patent data available for this compound.