CID 3046396

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

Structural Information

Molecular Formula
C14H19ClO6S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)CCl)C(=O)OC(C)C
InChI
InChI=1S/C14H19ClO6S2/c1-7(2)19-12(17)11(13(18)20-8(3)4)14-22-6-10(23-14)21-9(16)5-15/h7-8,10H,5-6H2,1-4H3
InChIKey
VMWSAFWTCGOBIO-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-[4-(2-chloroacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.03116 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.03844 184.3
[M+Na]+ 405.02038 187.4
[M-H]- 381.02388 186.9
[M+NH4]+ 400.06498 198.7
[M+K]+ 420.99432 185.0
[M+H-H2O]+ 365.02842 180.3
[M+HCOO]- 427.02936 185.7
[M+CH3COO]- 441.04501 211.2
[M+Na-2H]- 403.00583 175.9
[M]+ 382.03061 191.4
[M]- 382.03171 191.4
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

patents stripe