CID 301167

3-(3-oxocyclopentyl)propanoic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC(=O)CC1CCC(=O)O
InChI
InChI=1S/C8H12O3/c9-7-3-1-6(5-7)2-4-8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
HEUDYJVJGYXYLX-UHFFFAOYSA-N
Compound name
3-(3-oxocyclopentyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

156.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 133.1
[M+Na]+ 179.06786 139.5
[M-H]- 155.07136 135.0
[M+NH4]+ 174.11246 155.0
[M+K]+ 195.04180 138.3
[M+H-H2O]+ 139.07590 128.4
[M+HCOO]- 201.07684 154.3
[M+CH3COO]- 215.09249 172.7
[M+Na-2H]- 177.05331 135.2
[M]+ 156.07809 131.2
[M]- 156.07919 131.2
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

patents stripe