CID 13000821

3,5,5-trimethyloxolan-2-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1CC(OC1=O)(C)C
InChI
InChI=1S/C7H12O2/c1-5-4-7(2,3)9-6(5)8/h5H,4H2,1-3H3
InChIKey
MERKSIJKRHUJNG-UHFFFAOYSA-N
Compound name
3,5,5-trimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

128.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 122.0
[M+Na]+ 151.072938 131.2
[M-H]- 127.076444 126.8
[M+NH4]+ 146.117543 147.1
[M+K]+ 167.046878 132.0
[M+H-H2O]+ 111.080980 118.9
[M+HCOO]- 173.081921 144.8
[M+CH3COO]- 187.097571 171.0
[M+Na-2H]- 149.058386 128.3
[M]+ 128.08317142 122.9
[M]- 128.08426858 122.9
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