CID 274428

2-(3-oxocyclopentyl)acetic acid

Structural Information

Molecular Formula
C7H10O3
SMILES
C1CC(=O)CC1CC(=O)O
InChI
InChI=1S/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)
InChIKey
NNTQQGRYWUZPQQ-UHFFFAOYSA-N
Compound name
2-(3-oxocyclopentyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

142.06299 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.070266 128.4
[M+Na]+ 165.052208 135.2
[M-H]- 141.055714 130.5
[M+NH4]+ 160.096813 150.9
[M+K]+ 181.026148 134.3
[M+H-H2O]+ 125.060250 123.9
[M+HCOO]- 187.061191 149.9
[M+CH3COO]- 201.076841 169.7
[M+Na-2H]- 163.037656 131.1
[M]+ 142.06244142 126.1
[M]- 142.06353858 126.1
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