CID 68076891

2-(3-oxocyclobutyl)acetic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C1C(CC1=O)CC(=O)O
InChI
InChI=1S/C6H8O3/c7-5-1-4(2-5)3-6(8)9/h4H,1-3H2,(H,8,9)
InChIKey
KFBADNJELGIOTE-UHFFFAOYSA-N
Compound name
2-(3-oxocyclobutyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

128.04735 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 121.7
[M+Na]+ 151.036568 127.8
[M-H]- 127.040074 124.2
[M+NH4]+ 146.081173 136.5
[M+K]+ 167.010508 130.3
[M+H-H2O]+ 111.044610 112.2
[M+HCOO]- 173.045551 142.3
[M+CH3COO]- 187.061201 172.4
[M+Na-2H]- 149.022016 126.2
[M]+ 128.04680142 129.5
[M]- 128.04789858 129.5
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