CID 3046406

Dibutyl (4-((4-morpholinylacetyl)oxy)-1,3-dithiolan-2-ylidene)popanedioate

Structural Information

Molecular Formula
C20H31NO7S2
SMILES
CCCCOC(=O)C(=C1SCC(S1)OC(=O)CN2CCOCC2)C(=O)OCCCC
InChI
InChI=1S/C20H31NO7S2/c1-3-5-9-26-18(23)17(19(24)27-10-6-4-2)20-29-14-16(30-20)28-15(22)13-21-7-11-25-12-8-21/h16H,3-14H2,1-2H3
InChIKey
KXNZQJCJWDFEKT-UHFFFAOYSA-N
Compound name
dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.1542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16148 209.1
[M+Na]+ 484.14342 208.0
[M-H]- 460.14692 211.7
[M+NH4]+ 479.18802 216.3
[M+K]+ 500.11736 206.8
[M+H-H2O]+ 444.15146 202.0
[M+HCOO]- 506.15240 211.0
[M+CH3COO]- 520.16805 225.1
[M+Na-2H]- 482.12887 201.2
[M]+ 461.15365 213.3
[M]- 461.15475 213.3
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.