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]+ 199.132876 144.9
[M+Na]+ 221.114818 151.5
[M-H]- 197.118324 148.2
[M+NH4]+ 216.159423 168.0
[M+K]+ 237.088758 150.6
[M+H-H2O]+ 181.122860 140.6
[M+HCOO]- 243.123801 166.7
[M+CH3COO]- 257.139451 183.3
[M+Na-2H]- 219.100266 147.4
[M]+ 198.12505142 146.3
[M]- 198.12614858 146.3
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.