CID 5274851

Chembl181579

Structural Information

Molecular Formula
C13H20O4S2
SMILES
CC1C(=C(C(=O)S1)C)OCCCCSCC(=O)OC
InChI
InChI=1S/C13H20O4S2/c1-9-12(10(2)19-13(9)15)17-6-4-5-7-18-8-11(14)16-3/h10H,4-8H2,1-3H3
InChIKey
RABQWPYHDVEOPL-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(2,4-dimethyl-5-oxo-2H-thiophen-3-yl)oxy]butylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08758 168.8
[M+Na]+ 327.06952 175.8
[M-H]- 303.07302 172.0
[M+NH4]+ 322.11412 186.7
[M+K]+ 343.04346 172.3
[M+H-H2O]+ 287.07756 163.2
[M+HCOO]- 349.07850 180.4
[M+CH3COO]- 363.09415 201.9
[M+Na-2H]- 325.05497 164.1
[M]+ 304.07975 177.3
[M]- 304.08085 177.3
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.