CID 3006147

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

Structural Information

Molecular Formula
C17H22ClN3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)Cl)NC2=S
InChI
InChI=1S/C17H22ClN3S/c1-5-17(3,4)10-20-9-12-13(18)6-7-14-15(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
SIWZPUSKZYOWKS-NSHDSACASA-N
Compound name
(11S)-7-chloro-10-(2,2-dimethylbut-3-enyl)-11-methyl-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

1
References

0
Patents

335.12228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12956 182.2
[M+Na]+ 358.11150 193.0
[M-H]- 334.11500 183.6
[M+NH4]+ 353.15610 197.3
[M+K]+ 374.08544 188.8
[M+H-H2O]+ 318.11954 175.2
[M+HCOO]- 380.12048 187.0
[M+CH3COO]- 394.13613 191.6
[M+Na-2H]- 356.09695 181.8
[M]+ 335.12173 184.1
[M]- 335.12283 184.1
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.