CID 3001371

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

Structural Information

Molecular Formula
C17H23N3S
SMILES
C[C@H]1CN([C@@H](C2=C3N1C(=S)NC3=CC=C2)C)CC=C(C)C
InChI
InChI=1S/C17H23N3S/c1-11(2)8-9-19-10-12(3)20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13+/m0/s1
InChIKey
QJPJZVQFAPXTPA-QWHCGFSZSA-N
Compound name
(9R,12S)-9,12-dimethyl-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

1
References

0
Patents

301.16125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16853 173.1
[M+Na]+ 324.15047 182.3
[M-H]- 300.15397 174.8
[M+NH4]+ 319.19507 188.6
[M+K]+ 340.12441 179.2
[M+H-H2O]+ 284.15851 166.2
[M+HCOO]- 346.15945 182.9
[M+CH3COO]- 360.17510 182.9
[M+Na-2H]- 322.13592 171.5
[M]+ 301.16070 173.5
[M]- 301.16180 173.5
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.