CID 13212143

3,3,5,5-tetramethyloxan-4-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1(COCC(C1=O)(C)C)C
InChI
InChI=1S/C9H16O2/c1-8(2)5-11-6-9(3,4)7(8)10/h5-6H2,1-4H3
InChIKey
DZOZPISGPMTMLM-UHFFFAOYSA-N
Compound name
3,3,5,5-tetramethyloxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

156.11504 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 128.8
[M+Na]+ 179.10426 137.2
[M-H]- 155.10776 133.7
[M+NH4]+ 174.14886 153.1
[M+K]+ 195.07820 138.1
[M+H-H2O]+ 139.11230 125.7
[M+HCOO]- 201.11324 148.9
[M+CH3COO]- 215.12889 177.2
[M+Na-2H]- 177.08971 136.6
[M]+ 156.11449 128.8
[M]- 156.11559 128.8
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

patents stripe