CID 21188140

2-cyclobutyl-2-oxoacetic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C1CC(C1)C(=O)C(=O)O
InChI
InChI=1S/C6H8O3/c7-5(6(8)9)4-2-1-3-4/h4H,1-3H2,(H,8,9)
InChIKey
VTIQFAXBEUIRDI-UHFFFAOYSA-N
Compound name
2-cyclobutyl-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

128.04735 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 123.7
[M+Na]+ 151.036568 128.6
[M-H]- 127.040074 125.9
[M+NH4]+ 146.081173 138.1
[M+K]+ 167.010508 131.6
[M+H-H2O]+ 111.044610 113.9
[M+HCOO]- 173.045551 143.3
[M+CH3COO]- 187.061201 172.1
[M+Na-2H]- 149.022016 127.5
[M]+ 128.04680142 130.4
[M]- 128.04789858 130.4
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