CID 227798

3-oxocyclopentanecarboxylic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C1CC(=O)CC1C(=O)O
InChI
InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKey
RDSNBKRWKBMPOP-UHFFFAOYSA-N
Compound name
3-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

833
Patents

128.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 123.8
[M+Na]+ 151.03657 131.0
[M-H]- 127.04007 126.0
[M+NH4]+ 146.08117 146.7
[M+K]+ 167.01051 130.3
[M+H-H2O]+ 111.04461 119.4
[M+HCOO]- 173.04555 145.6
[M+CH3COO]- 187.06120 166.7
[M+Na-2H]- 149.02202 127.0
[M]+ 128.04680 121.1
[M]- 128.04790 121.1
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