CID 13992367

Methyl 3-oxocyclobutanecarboxylate

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

COC(=O)C1CC(=O)C1

InChI

InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3

InChIKey

IHLHSAIBOSSHQV-UHFFFAOYSA-N

Compound name

methyl 3-oxocyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 739
Patents: 128.04735 Da
Monoisotopic Mass: -0.5
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]+	129.05463	125.0
[M+Na]+	151.03657	130.8
[M+NH4]+	146.08117	128.7
[M+K]+	167.01051	128.6
[M-H]-	127.04007	122.3
[M+Na-2H]-	149.02202	126.6
[M]+	128.04680	123.6
[M]-	128.04790	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe