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

17
Patents

156.11504 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 128.8
[M+Na]+ 179.104258 137.2
[M-H]- 155.107764 133.7
[M+NH4]+ 174.148863 153.1
[M+K]+ 195.078198 138.1
[M+H-H2O]+ 139.112300 125.7
[M+HCOO]- 201.113241 148.9
[M+CH3COO]- 215.128891 177.2
[M+Na-2H]- 177.089706 136.6
[M]+ 156.11449142 128.8
[M]- 156.11558858 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