CID 4913358

3-oxocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C5H6O3
SMILES
C1C(CC1=O)C(=O)O
InChI
InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey
IENOFRJPUPTEMI-UHFFFAOYSA-N
Compound name
3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1834
Patents

114.03169 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 117.0
[M+Na]+ 137.02091 123.4
[M-H]- 113.02441 119.6
[M+NH4]+ 132.06551 132.3
[M+K]+ 152.99485 126.2
[M+H-H2O]+ 97.028950 107.7
[M+HCOO]- 159.02989 137.9
[M+CH3COO]- 173.04554 169.4
[M+Na-2H]- 135.00636 122.0
[M]+ 114.03114 124.3
[M]- 114.03224 124.3
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