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]+ 129.09100 123.3
[M+Na]+ 151.07294 130.6
[M-H]- 127.07644 127.7
[M+NH4]+ 146.11754 146.2
[M+K]+ 167.04688 131.7
[M+H-H2O]+ 111.08098 119.2
[M+HCOO]- 173.08192 144.0
[M+CH3COO]- 187.09757 170.1
[M+Na-2H]- 149.05839 131.3
[M]+ 128.08317 121.7
[M]- 128.08427 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