CID 230857

Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)

Structural Information

Molecular Formula
C12H18O6S
SMILES
CCOC(=O)C(C(=O)C)SC(C(=O)C)C(=O)OCC
InChI
InChI=1S/C12H18O6S/c1-5-17-11(15)9(7(3)13)19-10(8(4)14)12(16)18-6-2/h9-10H,5-6H2,1-4H3
InChIKey
QKTXNWYEAHBDIK-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)sulfanyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

290.0824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08968 164.9
[M+Na]+ 313.07162 168.7
[M-H]- 289.07512 164.5
[M+NH4]+ 308.11622 180.2
[M+K]+ 329.04556 169.3
[M+H-H2O]+ 273.07966 159.0
[M+HCOO]- 335.08060 177.4
[M+CH3COO]- 349.09625 201.3
[M+Na-2H]- 311.05707 159.7
[M]+ 290.08185 172.5
[M]- 290.08295 172.5
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