CID 3010782

Chembl126562

Structural Information

Molecular Formula
C22H27N3S
SMILES
CCSC(=NC(=NC1=CC=C(C=C1)C)C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C22H27N3S/c1-3-26-22(25-16-8-5-9-17-25)24-21(19-10-6-4-7-11-19)23-20-14-12-18(2)13-15-20/h4,6-7,10-15H,3,5,8-9,16-17H2,1-2H3
InChIKey
MGBUWPSTDPVFLM-UHFFFAOYSA-N
Compound name
ethyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.19257 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.19985 189.4
[M+Na]+ 388.18179 191.7
[M-H]- 364.18529 198.4
[M+NH4]+ 383.22639 201.0
[M+K]+ 404.15573 186.2
[M+H-H2O]+ 348.18983 178.5
[M+HCOO]- 410.19077 205.2
[M+CH3COO]- 424.20642 221.7
[M+Na-2H]- 386.16724 189.4
[M]+ 365.19202 186.8
[M]- 365.19312 186.8
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.