CID 3046401

Diisopropyl 4-hydroxy-1,3-dithiolan-2-ylidenemalonate phthalic acid semi-ester

Structural Information

Molecular Formula
C20H22O8S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)C2=CC=CC=C2C(=O)O)C(=O)OC(C)C
InChI
InChI=1S/C20H22O8S2/c1-10(2)26-18(24)15(19(25)27-11(3)4)20-29-9-14(30-20)28-17(23)13-8-6-5-7-12(13)16(21)22/h5-8,10-11,14H,9H2,1-4H3,(H,21,22)
InChIKey
XPCPCLOEBUMUSS-UHFFFAOYSA-N
Compound name
2-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.07562 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.08290 197.8
[M+Na]+ 477.06484 200.9
[M+NH4]+ 472.10944 200.2
[M+K]+ 493.03878 199.5
[M-H]- 453.06834 195.2
[M+Na-2H]- 475.05029 196.9
[M]+ 454.07507 197.6
[M]- 454.07617 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.