CID 3001358

Chembl350756

Structural Information

Molecular Formula
C21H23N3S
SMILES
CC(=CCN1CCN2C3=C(C1C4=CC=CC=C4)C=CC=C3NC2=S)C
InChI
InChI=1S/C21H23N3S/c1-15(2)11-12-23-13-14-24-20-17(9-6-10-18(20)22-21(24)25)19(23)16-7-4-3-5-8-16/h3-11,19H,12-14H2,1-2H3,(H,22,25)
InChIKey
RDILZWOLENKESS-UHFFFAOYSA-N
Compound name
10-(3-methylbut-2-enyl)-9-phenyl-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

349.16125 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.16853 187.6
[M+Na]+ 372.15047 196.0
[M-H]- 348.15397 191.9
[M+NH4]+ 367.19507 200.6
[M+K]+ 388.12441 191.4
[M+H-H2O]+ 332.15851 179.6
[M+HCOO]- 394.15945 197.7
[M+CH3COO]- 408.17510 196.3
[M+Na-2H]- 370.13592 186.8
[M]+ 349.16070 186.6
[M]- 349.16180 186.6
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.