CID 3001369

Chembl164637

Structural Information

Molecular Formula
C19H26ClN3S
SMILES
CC(C)CC1C2=C3C(=CC(=C2)Cl)NC(=S)N3CCN1CC=C(C)C
InChI
InChI=1S/C19H26ClN3S/c1-12(2)5-6-22-7-8-23-18-15(17(22)9-13(3)4)10-14(20)11-16(18)21-19(23)24/h5,10-11,13,17H,6-9H2,1-4H3,(H,21,24)
InChIKey
HFQJVFNWKBKYOG-UHFFFAOYSA-N
Compound name
6-chloro-10-(3-methylbut-2-enyl)-9-(2-methylpropyl)-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

363.1536 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16088 186.0
[M+Na]+ 386.14282 195.3
[M-H]- 362.14632 187.1
[M+NH4]+ 381.18742 200.0
[M+K]+ 402.11676 191.2
[M+H-H2O]+ 346.15086 178.7
[M+HCOO]- 408.15180 190.0
[M+CH3COO]- 422.16745 194.6
[M+Na-2H]- 384.12827 182.4
[M]+ 363.15305 188.2
[M]- 363.15415 188.2
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.