CID 3010780

Chembl332011

Structural Information

Molecular Formula
C24H31N3S
SMILES
CCCCSC(=NC(=NC1=CC=C(C=C1)C)C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C24H31N3S/c1-3-4-19-28-24(27-17-9-6-10-18-27)26-23(21-11-7-5-8-12-21)25-22-15-13-20(2)14-16-22/h5,7-8,11-16H,3-4,6,9-10,17-19H2,1-2H3
InChIKey
AAXNJMSQIUOKFB-UHFFFAOYSA-N
Compound name
butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.22388 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23116 197.9
[M+Na]+ 416.21310 199.1
[M-H]- 392.21660 206.4
[M+NH4]+ 411.25770 208.2
[M+K]+ 432.18704 193.2
[M+H-H2O]+ 376.22114 186.5
[M+HCOO]- 438.22208 213.0
[M+CH3COO]- 452.23773 227.5
[M+Na-2H]- 414.19855 196.8
[M]+ 393.22333 195.8
[M]- 393.22443 195.8
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.