CID 3000361

137332-55-9

Structural Information

Molecular Formula
C16H20FN3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)F)NC2=S
InChI
InChI=1S/C16H20FN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
BWXJQEVUMJWLQI-NSHDSACASA-N
Compound name
(11S)-7-fluoro-11-methyl-10-(3-methylbut-2-enyl)-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

7
References

5
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

patents stripe