CID 3000851

Chembl59131

Structural Information

Molecular Formula
C16H20FN3S
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)F
InChI
InChI=1S/C16H20FN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
KXTAXABUGFVLBL-NSHDSACASA-N
Compound name
(11S)-6-fluoro-11-methyl-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

5
References

0
Patents

305.1362 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14348 169.7
[M+Na]+ 328.12542 179.3
[M-H]- 304.12892 170.2
[M+NH4]+ 323.17002 184.9
[M+K]+ 344.09936 176.0
[M+H-H2O]+ 288.13346 162.0
[M+HCOO]- 350.13440 178.8
[M+CH3COO]- 364.15005 179.4
[M+Na-2H]- 326.11087 168.2
[M]+ 305.13565 168.8
[M]- 305.13675 168.8
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.