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 193.4
[M+Na]+ 429.06484 193.7
[M-H]- 405.06834 193.3
[M+NH4]+ 424.10944 204.5
[M+K]+ 445.03878 192.9
[M+H-H2O]+ 389.07288 187.8
[M+HCOO]- 451.07382 196.3
[M+CH3COO]- 465.08947 215.5
[M+Na-2H]- 427.05029 183.9
[M]+ 406.07507 198.9
[M]- 406.07617 198.9
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.