CID 13778220

9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

Structural Information

Molecular Formula
C12H22O4
SMILES
CCC1CCC2(CC(C(CO2)CO)O)OC1
InChI
InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3
InChIKey
VDWRKBZMQNPUOB-UHFFFAOYSA-N
Compound name
9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.15181 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 153.3
[M+Na]+ 253.141028 157.3
[M-H]- 229.144534 156.6
[M+NH4]+ 248.185633 169.6
[M+K]+ 269.114968 157.5
[M+H-H2O]+ 213.149070 147.8
[M+HCOO]- 275.150011 165.6
[M+CH3COO]- 289.165661 183.9
[M+Na-2H]- 251.126476 157.9
[M]+ 230.15126142 148.5
[M]- 230.15235858 148.5
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