CID 208883

62052-52-2

Structural Information

Molecular Formula
C15H20O8S2
SMILES
CCOC(=O)C(=C1SCC(S1)OC(=O)CCCC(=O)O)C(=O)OCC
InChI
InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11H,3-8H2,1-2H3,(H,16,17)
InChIKey
QOTXWEFFEDKINU-UHFFFAOYSA-N
Compound name
5-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.05997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06725 190.3
[M+Na]+ 415.04919 191.7
[M-H]- 391.05269 190.3
[M+NH4]+ 410.09379 202.1
[M+K]+ 431.02313 189.8
[M+H-H2O]+ 375.05723 184.4
[M+HCOO]- 437.05817 195.6
[M+CH3COO]- 451.07382 210.8
[M+Na-2H]- 413.03464 182.8
[M]+ 392.05942 196.5
[M]- 392.06052 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.