CID 120032

28722-25-0

Structural Information

Molecular Formula
C12H18O6S
SMILES
CC(=O)CC(=O)OCCSCCOC(=O)CC(=O)C
InChI
InChI=1S/C12H18O6S/c1-9(13)7-11(15)17-3-5-19-6-4-18-12(16)8-10(2)14/h3-8H2,1-2H3
InChIKey
DALVRHWKHAMLRN-UHFFFAOYSA-N
Compound name
2-[2-(3-oxobutanoyloxy)ethylsulfanyl]ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

290.0824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08968 165.9
[M+Na]+ 313.07162 170.1
[M-H]- 289.07512 165.3
[M+NH4]+ 308.11622 181.3
[M+K]+ 329.04556 169.6
[M+H-H2O]+ 273.07966 159.5
[M+HCOO]- 335.08060 180.4
[M+CH3COO]- 349.09625 199.4
[M+Na-2H]- 311.05707 162.6
[M]+ 290.08185 174.6
[M]- 290.08295 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe