CID 3046398

Diisopropyl 4-hydroxy-1,3-dithiolan-2-ylidene malonate succinic acid semi-ester

Structural Information

Molecular Formula
C16H22O8S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)CCC(=O)O)C(=O)OC(C)C
InChI
InChI=1S/C16H22O8S2/c1-8(2)22-14(20)13(15(21)23-9(3)4)16-25-7-12(26-16)24-11(19)6-5-10(17)18/h8-9,12H,5-7H2,1-4H3,(H,17,18)
InChIKey
YIJSXVBMNHSRLN-UHFFFAOYSA-N
Compound name
4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08290 189.9
[M+Na]+ 429.06484 190.6
[M+NH4]+ 424.10944 191.6
[M+K]+ 445.03878 190.1
[M-H]- 405.06834 184.4
[M+Na-2H]- 427.05029 185.5
[M]+ 406.07507 188.4
[M]- 406.07617 188.4
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.