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 204.0
[M+Na]+ 477.06484 204.5
[M-H]- 453.06834 207.4
[M+NH4]+ 472.10944 213.0
[M+K]+ 493.03878 203.2
[M+H-H2O]+ 437.07288 198.0
[M+HCOO]- 499.07382 207.4
[M+CH3COO]- 513.08947 224.4
[M+Na-2H]- 475.05029 194.9
[M]+ 454.07507 209.1
[M]- 454.07617 209.1
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.