CID 13992367

695-95-4

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: 718
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]+	129.054626	119.9
[M+Na]+	151.036568	126.6
[M-H]-	127.040074	123.9
[M+NH4]+	146.081173	135.6
[M+K]+	167.010508	130.1
[M+H-H2O]+	111.044610	110.4
[M+HCOO]-	173.045551	142.1
[M+CH3COO]-	187.061201	174.3
[M+Na-2H]-	149.022016	125.1
[M]+	128.04680142	129.5
[M]-	128.04789858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe