CID 544628

5,6-dimethyloxan-2-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1CCC(=O)OC1C
InChI
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3
InChIKey
HAXARIVGMMVELD-UHFFFAOYSA-N
Compound name
5,6-dimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

82
Patents

128.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 124.7
[M+Na]+ 151.07294 136.7
[M+NH4]+ 146.11754 133.7
[M+K]+ 167.04688 131.3
[M-H]- 127.07644 127.9
[M+Na-2H]- 149.05839 129.5
[M]+ 128.08317 127.2
[M]- 128.08427 127.2
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