CID 3001356

Chembl66155

Structural Information

Molecular Formula
C16H20ClN3S
SMILES
CC1C2=C(C=CC3=C2N(CCN1CC=C(C)C)C(=S)N3)Cl
InChI
InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
InChIKey
WBUFQHQZQDTYOS-UHFFFAOYSA-N
Compound name
7-chloro-9-methyl-10-(3-methylbut-2-enyl)-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

4
References

0
Patents

321.10666 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11394 174.5
[M+Na]+ 344.09588 185.4
[M-H]- 320.09938 176.0
[M+NH4]+ 339.14048 190.2
[M+K]+ 360.06982 181.3
[M+H-H2O]+ 304.10392 167.5
[M+HCOO]- 366.10486 180.4
[M+CH3COO]- 380.12051 184.4
[M+Na-2H]- 342.08133 173.1
[M]+ 321.10611 176.2
[M]- 321.10721 176.2
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.