CID 5274866

Chembl180687

Structural Information

Molecular Formula
C18H31NO3S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCCCN2CCOCC2
InChI
InChI=1S/C18H31NO3S/c1-15-17(16(2)23-18(15)20)22-12-8-6-4-3-5-7-9-19-10-13-21-14-11-19/h16H,3-14H2,1-2H3
InChIKey
JTJFDAIRIXTDHP-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-(8-morpholin-4-yloctoxy)-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.20245 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20973 184.3
[M+Na]+ 364.19167 188.2
[M-H]- 340.19517 188.8
[M+NH4]+ 359.23627 197.7
[M+K]+ 380.16561 185.5
[M+H-H2O]+ 324.19971 176.7
[M+HCOO]- 386.20065 196.1
[M+CH3COO]- 400.21630 210.3
[M+Na-2H]- 362.17712 179.9
[M]+ 341.20190 188.1
[M]- 341.20300 188.1
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.