CID 19870806

3,5-dimethyloxan-4-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1COCC(C1=O)C
InChI
InChI=1S/C7H12O2/c1-5-3-9-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3
InChIKey
VFPBFBJZAMZMKJ-UHFFFAOYSA-N
Compound name
3,5-dimethyloxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

128.08372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 123.8
[M+Na]+ 151.072938 131.2
[M-H]- 127.076444 128.1
[M+NH4]+ 146.117543 145.0
[M+K]+ 167.046878 131.9
[M+H-H2O]+ 111.080980 119.1
[M+HCOO]- 173.081921 144.4
[M+CH3COO]- 187.097571 171.7
[M+Na-2H]- 149.058386 129.9
[M]+ 128.08317142 122.3
[M]- 128.08426858 122.3
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