CID 102966

3-(2-oxocyclopentyl)propanoic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC(C(=O)C1)CCC(=O)O
InChI
InChI=1S/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
QKUUVUYXBIXFFX-UHFFFAOYSA-N
Compound name
3-(2-oxocyclopentyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

156.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 133.1
[M+Na]+ 179.067858 139.5
[M-H]- 155.071364 135.0
[M+NH4]+ 174.112463 155.0
[M+K]+ 195.041798 138.3
[M+H-H2O]+ 139.075900 128.4
[M+HCOO]- 201.076841 154.3
[M+CH3COO]- 215.092491 172.7
[M+Na-2H]- 177.053306 135.2
[M]+ 156.07809142 131.2
[M]- 156.07918858 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

literature stripe

Patent stripe

patents stripe