CID 3010781

Chembl123907

Structural Information

Molecular Formula
C20H22ClN3S
SMILES
CSC(=NC(=NC1=CC=C(C=C1)Cl)C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C20H22ClN3S/c1-25-20(24-14-6-3-7-15-24)23-19(16-8-4-2-5-9-16)22-18-12-10-17(21)11-13-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKey
MLYRKDSPYWHBAK-UHFFFAOYSA-N
Compound name
methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.12228 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12956 187.9
[M+Na]+ 394.11150 191.7
[M-H]- 370.11500 197.1
[M+NH4]+ 389.15610 200.2
[M+K]+ 410.08544 185.2
[M+H-H2O]+ 354.11954 177.9
[M+HCOO]- 416.12048 199.8
[M+CH3COO]- 430.13613 196.6
[M+Na-2H]- 392.09695 188.3
[M]+ 371.12173 186.9
[M]- 371.12283 186.9
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.