CID 108568

61777-25-1

Structural Information

Molecular Formula
C11H18O3
SMILES
CCCCC1(CCCC1=O)C(=O)OC
InChI
InChI=1S/C11H18O3/c1-3-4-7-11(10(13)14-2)8-5-6-9(11)12/h3-8H2,1-2H3
InChIKey
PCQRMMUKFFTANR-UHFFFAOYSA-N
Compound name
methyl 1-butyl-2-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 146.8
[M+Na]+ 221.11482 155.3
[M+NH4]+ 216.15942 155.3
[M+K]+ 237.08876 150.1
[M-H]- 197.11832 146.6
[M+Na-2H]- 219.10027 150.7
[M]+ 198.12505 147.8
[M]- 198.12615 147.8
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.