CID 3046397

Bis(1-methylethyl) (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)propanedioate

Structural Information

Molecular Formula
C19H22O6S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)C2=CC=CC=C2)C(=O)OC(C)C
InChI
InChI=1S/C19H22O6S2/c1-11(2)23-17(21)15(18(22)24-12(3)4)19-26-10-14(27-19)25-16(20)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3
InChIKey
LTXQPEUDKRRTIS-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.0858 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09308 197.5
[M+Na]+ 433.07502 199.2
[M-H]- 409.07852 202.4
[M+NH4]+ 428.11962 209.4
[M+K]+ 449.04896 197.3
[M+H-H2O]+ 393.08306 191.1
[M+HCOO]- 455.08400 203.2
[M+CH3COO]- 469.09965 218.0
[M+Na-2H]- 431.06047 189.4
[M]+ 410.08525 202.1
[M]- 410.08635 202.1
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

patents stripe