CID 270628

7-methyl-1,4-dioxaspiro[4.5]decan-8-one

Structural Information

Molecular Formula
C9H14O3
SMILES
CC1CC2(CCC1=O)OCCO2
InChI
InChI=1S/C9H14O3/c1-7-6-9(3-2-8(7)10)11-4-5-12-9/h7H,2-6H2,1H3
InChIKey
AFCOTJOAYFEMMV-UHFFFAOYSA-N
Compound name
7-methyl-1,4-dioxaspiro[4.5]decan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

170.0943 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 134.1
[M+Na]+ 193.083518 140.6
[M-H]- 169.087024 140.6
[M+NH4]+ 188.128123 155.8
[M+K]+ 209.057458 141.8
[M+H-H2O]+ 153.091560 129.7
[M+HCOO]- 215.092501 152.6
[M+CH3COO]- 229.108151 175.1
[M+Na-2H]- 191.068966 140.4
[M]+ 170.09375142 131.3
[M]- 170.09484858 131.3
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