CID 3006149

2,2-dimethylbut-3-enyl(dimethyl)[?]thione

Structural Information

Molecular Formula
C18H25N3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C)NC2=S
InChI
InChI=1S/C18H25N3S/c1-6-18(4,5)11-20-10-14-12(2)7-8-15-16(14)21(9-13(20)3)17(22)19-15/h6-8,13H,1,9-11H2,2-5H3,(H,19,22)/t13-/m0/s1
InChIKey
YWZFAHSKOSBOKS-ZDUSSCGKSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-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

315.1769 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18418 180.1
[M+Na]+ 338.16612 189.3
[M-H]- 314.16962 181.7
[M+NH4]+ 333.21072 195.1
[M+K]+ 354.14006 186.0
[M+H-H2O]+ 298.17416 173.3
[M+HCOO]- 360.17510 188.9
[M+CH3COO]- 374.19075 189.5
[M+Na-2H]- 336.15157 179.6
[M]+ 315.17635 180.8
[M]- 315.17745 180.8
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.