CID 39737

Beta-ethyl-beta-methyl-gamma-butyrolactone

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC1(CC(=O)OC1)C
InChI
InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3
InChIKey
CHDAMWZEYINXCG-UHFFFAOYSA-N
Compound name
4-ethyl-4-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
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 123.4
[M+Na]+ 151.072938 131.6
[M-H]- 127.076444 127.8
[M+NH4]+ 146.117543 148.1
[M+K]+ 167.046878 132.4
[M+H-H2O]+ 111.080980 119.9
[M+HCOO]- 173.081921 146.1
[M+CH3COO]- 187.097571 169.9
[M+Na-2H]- 149.058386 130.2
[M]+ 128.08317142 123.8
[M]- 128.08426858 123.8
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