CID 5274865

Chembl368242

Structural Information

Molecular Formula
C16H27NO3S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCN2CCOCC2
InChI
InChI=1S/C16H27NO3S/c1-13-15(14(2)21-16(13)18)20-10-6-4-3-5-7-17-8-11-19-12-9-17/h14H,3-12H2,1-2H3
InChIKey
STGMCVYLXKLSKF-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-(6-morpholin-4-ylhexoxy)-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.17117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17845 175.6
[M+Na]+ 336.16039 180.5
[M-H]- 312.16389 180.5
[M+NH4]+ 331.20499 190.2
[M+K]+ 352.13433 178.2
[M+H-H2O]+ 296.16843 168.4
[M+HCOO]- 358.16937 188.1
[M+CH3COO]- 372.18502 204.4
[M+Na-2H]- 334.14584 172.2
[M]+ 313.17062 178.7
[M]- 313.17172 178.7
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.