CID 5274852

Chembl179828

Structural Information

Molecular Formula
C14H22O4S2
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCSCC(=O)OC
InChI
InChI=1S/C14H22O4S2/c1-10-13(11(2)20-14(10)16)18-7-5-4-6-8-19-9-12(15)17-3/h11H,4-9H2,1-3H3
InChIKey
XXTYZVQFHWZWEN-UHFFFAOYSA-N
Compound name
methyl 2-[5-[(2,4-dimethyl-5-oxo-2H-thiophen-3-yl)oxy]pentylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.09595 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10323 173.0
[M+Na]+ 341.08517 179.6
[M-H]- 317.08867 176.0
[M+NH4]+ 336.12977 190.3
[M+K]+ 357.05911 175.9
[M+H-H2O]+ 301.09321 167.2
[M+HCOO]- 363.09415 184.3
[M+CH3COO]- 377.10980 204.8
[M+Na-2H]- 339.07062 167.9
[M]+ 318.09540 181.8
[M]- 318.09650 181.8
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.