CID 3046394

62052-56-6

Structural Information

Molecular Formula
C18H22O8S2
SMILES
CCOC(=O)C(=C1SCC(S1)OC(=O)C2=C(CCCC2)C(=O)O)C(=O)OCC
InChI
InChI=1S/C18H22O8S2/c1-3-24-16(22)13(17(23)25-4-2)18-27-9-12(28-18)26-15(21)11-8-6-5-7-10(11)14(19)20/h12H,3-9H2,1-2H3,(H,19,20)
InChIKey
RICNRVOUXRQHLK-UHFFFAOYSA-N
Compound name
2-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxycarbonyl]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.07562 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.08290 198.5
[M+Na]+ 453.06484 198.7
[M-H]- 429.06834 201.3
[M+NH4]+ 448.10944 208.6
[M+K]+ 469.03878 196.8
[M+H-H2O]+ 413.07288 192.7
[M+HCOO]- 475.07382 201.8
[M+CH3COO]- 489.08947 217.7
[M+Na-2H]- 451.05029 190.4
[M]+ 430.07507 201.4
[M]- 430.07617 201.4
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.