CID 4913358

3-oxocyclobutanecarboxylic 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: 1570
Patents: 114.03169 Da
Monoisotopic Mass: -0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	115.03897	121.5
[M+Na]+	137.02091	127.0
[M+NH4]+	132.06551	125.0
[M+K]+	152.99485	125.3
[M-H]-	113.02441	118.3
[M+Na-2H]-	135.00636	122.7
[M]+	114.03114	119.8
[M]-	114.03224	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe