CID 3006154

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

Structural Information

Molecular Formula
C17H23N3S
SMILES
C[C@H]1CN2C3=C(CN1CC(C)(C)C=C)C=CC=C3NC2=S
InChI
InChI=1S/C17H23N3S/c1-5-17(3,4)11-19-10-13-7-6-8-14-15(13)20(9-12(19)2)16(21)18-14/h5-8,12H,1,9-11H2,2-4H3,(H,18,21)/t12-/m0/s1
InChIKey
AJUJNLSNCUFWLM-LBPRGKRZSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-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

301.16125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16853 175.9
[M+Na]+ 324.15047 184.8
[M-H]- 300.15397 177.3
[M+NH4]+ 319.19507 191.1
[M+K]+ 340.12441 181.5
[M+H-H2O]+ 284.15851 169.0
[M+HCOO]- 346.15945 185.1
[M+CH3COO]- 360.17510 185.4
[M+Na-2H]- 322.13592 176.5
[M]+ 301.16070 175.9
[M]- 301.16180 175.9
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.