CID 3046390

Butanedioic acid, mono(2-(2-ethoxy-1-(ethoxycarbonyl)-2-oxoethylidene)-1,3-dithiolan-4-yl) ester

Structural Information

Molecular Formula
C14H18O8S2
SMILES
CCOC(=O)C(=C1SCC(S1)OC(=O)CCC(=O)O)C(=O)OCC
InChI
InChI=1S/C14H18O8S2/c1-3-20-12(18)11(13(19)21-4-2)14-23-7-10(24-14)22-9(17)6-5-8(15)16/h10H,3-7H2,1-2H3,(H,15,16)
InChIKey
CORXRPKTSWHZSL-UHFFFAOYSA-N
Compound name
4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0443 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05158 186.1
[M+Na]+ 401.03352 187.9
[M-H]- 377.03702 186.4
[M+NH4]+ 396.07812 198.5
[M+K]+ 417.00746 186.3
[M+H-H2O]+ 361.04156 180.4
[M+HCOO]- 423.04250 191.7
[M+CH3COO]- 437.05815 207.9
[M+Na-2H]- 399.01897 179.0
[M]+ 378.04375 192.0
[M]- 378.04485 192.0
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.