CID 44149188

2-ethyl-2-(hydroxymethyl)propane-1,3-diyl adipate

Structural Information

Molecular Formula
C12H20O5
SMILES
CCC1(COC(=O)CCCCC(=O)OC1)CO
InChI
InChI=1S/C12H20O5/c1-2-12(7-13)8-16-10(14)5-3-4-6-11(15)17-9-12/h13H,2-9H2,1H3
InChIKey
RNADTQNGMQIJIS-UHFFFAOYSA-N
Compound name
3-ethyl-3-(hydroxymethyl)-1,5-dioxacycloundecane-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13107 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13835 152.8
[M+Na]+ 267.12029 161.5
[M+NH4]+ 262.16489 159.1
[M+K]+ 283.09423 156.0
[M-H]- 243.12379 155.2
[M+Na-2H]- 265.10574 155.9
[M]+ 244.13052 154.2
[M]- 244.13162 154.2
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.