CID 3000357

Chembl110156

Structural Information

Molecular Formula
C16H20N2S
SMILES
CC1CC2C3=C(CN1CC(=C)C)C=CC=C3NC2=S
InChI
InChI=1S/C16H20N2S/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)
InChIKey
IQVBEPCXPPZDKU-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylprop-2-enyl)-3,10-diazatricyclo[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

272.1347 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14198 165.4
[M+Na]+ 295.12392 171.8
[M-H]- 271.12742 167.2
[M+NH4]+ 290.16852 182.5
[M+K]+ 311.09786 169.2
[M+H-H2O]+ 255.13196 159.5
[M+HCOO]- 317.13290 173.9
[M+CH3COO]- 331.14855 174.8
[M+Na-2H]- 293.10937 163.3
[M]+ 272.13415 161.9
[M]- 272.13525 161.9
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.