CID 536245

6,6-dimethyloxan-2-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(CCCC(=O)O1)C
InChI
InChI=1S/C7H12O2/c1-7(2)5-3-4-6(8)9-7/h3-5H2,1-2H3
InChIKey
NALPFDQXLZMHJD-UHFFFAOYSA-N
Compound name
6,6-dimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

128.08372 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe