CID 504287

2-(hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one

Structural Information

Molecular Formula
C9H14O5
SMILES
CC1(OCC2(O1)CC(OC2=O)CO)C
InChI
InChI=1S/C9H14O5/c1-8(2)12-5-9(14-8)3-6(4-10)13-7(9)11/h6,10H,3-5H2,1-2H3
InChIKey
MKEDFKXWXPRDIO-UHFFFAOYSA-N
Compound name
8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

202.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.09140 137.4
[M+Na]+ 225.07334 146.0
[M-H]- 201.07684 144.0
[M+NH4]+ 220.11794 159.7
[M+K]+ 241.04728 148.1
[M+H-H2O]+ 185.08138 135.9
[M+HCOO]- 247.08232 155.8
[M+CH3COO]- 261.09797 178.4
[M+Na-2H]- 223.05879 144.2
[M]+ 202.08357 139.4
[M]- 202.08467 139.4
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

No patent data available for this compound.