CID 1990347

3,5-bis((2-oxo-2-(1-piperidinyl)ethyl)thio)-4-isothiazolecarbonitrile

Structural Information

Molecular Formula
C18H24N4O2S3
SMILES
C1CCN(CC1)C(=O)CSC2=C(C(=NS2)SCC(=O)N3CCCCC3)C#N
InChI
InChI=1S/C18H24N4O2S3/c19-11-14-17(25-12-15(23)21-7-3-1-4-8-21)20-27-18(14)26-13-16(24)22-9-5-2-6-10-22/h1-10,12-13H2
InChIKey
ZCYHIPGOHRZSKZ-UHFFFAOYSA-N
Compound name
3,5-bis[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

424.10614 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11342 197.3
[M+Na]+ 447.09536 203.3
[M-H]- 423.09886 199.9
[M+NH4]+ 442.13996 204.9
[M+K]+ 463.06930 196.8
[M+H-H2O]+ 407.10340 183.8
[M+HCOO]- 469.10434 192.5
[M+CH3COO]- 483.11999 201.7
[M+Na-2H]- 445.08081 191.3
[M]+ 424.10559 189.4
[M]- 424.10669 189.4
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.