CID 5274863

Chembl178343

Structural Information

Molecular Formula
C14H23NO3S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCN2CCOCC2
InChI
InChI=1S/C14H23NO3S/c1-11-13(12(2)19-14(11)16)18-8-4-3-5-15-6-9-17-10-7-15/h12H,3-10H2,1-2H3
InChIKey
LMLVUILXXPLOGL-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-(4-morpholin-4-ylbutoxy)-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.13986 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14714 166.9
[M+Na]+ 308.12908 172.6
[M-H]- 284.13258 172.2
[M+NH4]+ 303.17368 182.6
[M+K]+ 324.10302 170.9
[M+H-H2O]+ 268.13712 160.1
[M+HCOO]- 330.13806 180.0
[M+CH3COO]- 344.15371 198.4
[M+Na-2H]- 306.11453 164.4
[M]+ 285.13931 169.3
[M]- 285.14041 169.3
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.