CID 3006150

(5s)-6-(2,2-dimethylbut-3-en-1-yl)-9-fluoro-5-methyl-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1h)-thione

Structural Information

Molecular Formula
C17H22FN3S
SMILES
C[C@H]1CN2C3=C(CN1CC(C)(C)C=C)C=C(C=C3NC2=S)F
InChI
InChI=1S/C17H22FN3S/c1-5-17(3,4)10-20-9-12-6-13(18)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
ZUQCVZBHYKIBEY-NSHDSACASA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-6-fluoro-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

319.15186 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15914 176.7
[M+Na]+ 342.14108 186.4
[M-H]- 318.14458 177.2
[M+NH4]+ 337.18568 191.5
[M+K]+ 358.11502 182.9
[M+H-H2O]+ 302.14912 169.3
[M+HCOO]- 364.15006 185.0
[M+CH3COO]- 378.16571 186.1
[M+Na-2H]- 340.12653 176.4
[M]+ 319.15131 176.3
[M]- 319.15241 176.3
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.