CID 6446536

2-butenedioic acid, mono(2-(2-(1-methylethoxy)-1-((1-methylethoxy)carbonyl)-2-oxoethylidene)-1,3-dithiolan-4-yl) ester

Structural Information

Molecular Formula
C16H20O8S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)/C=C/C(=O)O)C(=O)OC(C)C
InChI
InChI=1S/C16H20O8S2/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/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)/b6-5+
InChIKey
HVPFLALUSUNCPJ-AATRIKPKSA-N
Compound name
(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.05997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06725 192.8
[M+Na]+ 427.04919 193.5
[M-H]- 403.05269 192.8
[M+NH4]+ 422.09379 204.0
[M+K]+ 443.02313 192.1
[M+H-H2O]+ 387.05723 187.4
[M+HCOO]- 449.05817 196.0
[M+CH3COO]- 463.07382 214.2
[M+Na-2H]- 425.03464 183.3
[M]+ 404.05942 197.6
[M]- 404.06052 197.6
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.