CID 14120420

2,2-dimethyloxan-3-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(C(=O)CCCO1)C
InChI
InChI=1S/C7H12O2/c1-7(2)6(8)4-3-5-9-7/h3-5H2,1-2H3
InChIKey
RQVAYGSSHKKLQV-UHFFFAOYSA-N
Compound name
2,2-dimethyloxan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

128.08372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 123.3
[M+Na]+ 151.072938 130.6
[M-H]- 127.076444 127.7
[M+NH4]+ 146.117543 146.2
[M+K]+ 167.046878 131.7
[M+H-H2O]+ 111.080980 119.2
[M+HCOO]- 173.081921 144.0
[M+CH3COO]- 187.097571 170.1
[M+Na-2H]- 149.058386 131.3
[M]+ 128.08317142 121.7
[M]- 128.08426858 121.7
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