CID 5274864

Chembl178344

Structural Information

Molecular Formula
C15H25NO3S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCN2CCOCC2
InChI
InChI=1S/C15H25NO3S/c1-12-14(13(2)20-15(12)17)19-9-5-3-4-6-16-7-10-18-11-8-16/h13H,3-11H2,1-2H3
InChIKey
AMBMKUHIRHDFHP-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-(5-morpholin-4-ylpentoxy)-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.15552 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.16280 171.2
[M+Na]+ 322.14474 176.6
[M-H]- 298.14824 176.4
[M+NH4]+ 317.18934 186.4
[M+K]+ 338.11868 174.6
[M+H-H2O]+ 282.15278 164.2
[M+HCOO]- 344.15372 184.1
[M+CH3COO]- 358.16937 201.4
[M+Na-2H]- 320.13019 168.3
[M]+ 299.15497 174.0
[M]- 299.15607 174.0
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.