CID 3001361

Chembl349202

Structural Information

Molecular Formula
C14H16ClN3OS
SMILES
CCCN1CC2=C3C(=CC(=C2)Cl)NC(=S)N3C(=O)C1C
InChI
InChI=1S/C14H16ClN3OS/c1-3-4-17-7-9-5-10(15)6-11-12(9)18(14(20)16-11)13(19)8(17)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,20)
InChIKey
VWBKJLQKQLIMEZ-UHFFFAOYSA-N
Compound name
6-chloro-11-methyl-10-propyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.07025 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07753 170.1
[M+Na]+ 332.05947 182.6
[M-H]- 308.06297 172.1
[M+NH4]+ 327.10407 186.4
[M+K]+ 348.03341 179.2
[M+H-H2O]+ 292.06751 163.4
[M+HCOO]- 354.06845 177.7
[M+CH3COO]- 368.08410 181.0
[M+Na-2H]- 330.04492 170.0
[M]+ 309.06970 173.4
[M]- 309.07080 173.4
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.