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 152.2
[M+Na]+ 267.12029 157.4
[M-H]- 243.12379 152.9
[M+NH4]+ 262.16489 165.6
[M+K]+ 283.09423 159.2
[M+H-H2O]+ 227.12833 150.7
[M+HCOO]- 289.12927 167.4
[M+CH3COO]- 303.14492 183.0
[M+Na-2H]- 265.10574 156.3
[M]+ 244.13052 148.3
[M]- 244.13162 148.3
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.