CID 3006152

2,2-dimethylbut-3-enyl-ethynyl-methyl-[?]thione

Structural Information

Molecular Formula
C19H23N3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C#C)NC2=S
InChI
InChI=1S/C19H23N3S/c1-6-14-8-9-16-17-15(14)11-21(12-19(4,5)7-2)13(3)10-22(17)18(23)20-16/h1,7-9,13H,2,10-12H2,3-5H3,(H,20,23)/t13-/m0/s1
InChIKey
ZNMVZGGDLVSGOL-ZDUSSCGKSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-7-ethynyl-11-methyl-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

325.16125 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16853 186.7
[M+Na]+ 348.15047 197.6
[M-H]- 324.15397 186.5
[M+NH4]+ 343.19507 199.2
[M+K]+ 364.12441 191.9
[M+H-H2O]+ 308.15851 174.0
[M+HCOO]- 370.15945 190.7
[M+CH3COO]- 384.17510 193.9
[M+Na-2H]- 346.13592 184.5
[M]+ 325.16070 181.7
[M]- 325.16180 181.7
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.