CID 5274850

Chembl179614

Structural Information

Molecular Formula
C12H18O4S2
SMILES
CC1C(=C(C(=O)S1)C)OCCCSCC(=O)OC
InChI
InChI=1S/C12H18O4S2/c1-8-11(9(2)18-12(8)14)16-5-4-6-17-7-10(13)15-3/h9H,4-7H2,1-3H3
InChIKey
APODFGISFURKPT-UHFFFAOYSA-N
Compound name
methyl 2-[3-[(2,4-dimethyl-5-oxo-2H-thiophen-3-yl)oxy]propylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.06464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07192 164.6
[M+Na]+ 313.05386 172.0
[M-H]- 289.05736 167.9
[M+NH4]+ 308.09846 183.0
[M+K]+ 329.02780 168.7
[M+H-H2O]+ 273.06190 159.1
[M+HCOO]- 335.06284 176.4
[M+CH3COO]- 349.07849 199.0
[M+Na-2H]- 311.03931 160.3
[M]+ 290.06409 172.7
[M]- 290.06519 172.7
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.