CID 29716

19639-00-0

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC1CC(OC1=O)C
InChI
InChI=1S/C7H12O2/c1-3-6-4-5(2)9-7(6)8/h5-6H,3-4H2,1-2H3
InChIKey
TVSURRUHJZSEFC-UHFFFAOYSA-N
Compound name
3-ethyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

128.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 124.3
[M+Na]+ 151.07294 132.6
[M-H]- 127.07644 128.8
[M+NH4]+ 146.11754 147.4
[M+K]+ 167.04688 133.2
[M+H-H2O]+ 111.08098 120.2
[M+HCOO]- 173.08192 147.0
[M+CH3COO]- 187.09757 171.5
[M+Na-2H]- 149.05839 129.2
[M]+ 128.08317 124.9
[M]- 128.08427 124.9
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

No patent data available for this compound.