CID 3046395

Butanedioic acid, mono(2-(2-oxo-2-propoxy-1-(propoxycarbonyl)ethylidene)-1,3-dithiolan-4-yl) ester

Structural Information

Molecular Formula
C16H22O8S2
SMILES
CCCOC(=O)C(=C1SCC(S1)OC(=O)CCC(=O)O)C(=O)OCCC
InChI
InChI=1S/C16H22O8S2/c1-3-7-22-14(20)13(15(21)23-8-4-2)16-25-9-12(26-16)24-11(19)6-5-10(17)18/h12H,3-9H2,1-2H3,(H,17,18)
InChIKey
XGSMRCJMRPKTJV-UHFFFAOYSA-N
Compound name
4-[[2-(1,3-dioxo-1,3-dipropoxypropan-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

406.07562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08290 194.5
[M+Na]+ 429.06484 195.4
[M-H]- 405.06834 194.3
[M+NH4]+ 424.10944 205.7
[M+K]+ 445.03878 193.3
[M+H-H2O]+ 389.07288 188.4
[M+HCOO]- 451.07382 199.4
[M+CH3COO]- 465.08947 213.6
[M+Na-2H]- 427.05029 186.5
[M]+ 406.07507 201.0
[M]- 406.07617 201.0
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.