CID 122519

29711-19-1

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(C)CCC1C(CCC1=O)CC(=O)OC
InChI
InChI=1S/C13H22O3/c1-9(2)4-6-11-10(5-7-12(11)14)8-13(15)16-3/h9-11H,4-8H2,1-3H3
InChIKey
DGSQNDBKBFKKOZ-UHFFFAOYSA-N
Compound name
methyl 2-[2-(3-methylbutyl)-3-oxocyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.164166 154.8
[M+Na]+ 249.146108 160.3
[M-H]- 225.149614 157.8
[M+NH4]+ 244.190713 175.0
[M+K]+ 265.120048 159.2
[M+H-H2O]+ 209.154150 149.5
[M+HCOO]- 271.155091 174.9
[M+CH3COO]- 285.170741 191.9
[M+Na-2H]- 247.131556 153.0
[M]+ 226.15634142 156.3
[M]- 226.15743858 156.3
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.