CID 15830669

198995-91-4

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

C1C(CC1=O)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H12O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

OPGPYIKNRCXNQY-UHFFFAOYSA-N

Compound name

benzyl 3-oxocyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 321
Patents: 204.07864 Da
Monoisotopic Mass: 1.0
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]+	205.08592	139.2
[M+Na]+	227.06786	144.8
[M-H]-	203.07136	145.6
[M+NH4]+	222.11246	151.5
[M+K]+	243.04180	146.2
[M+H-H2O]+	187.07590	127.6
[M+HCOO]-	249.07684	161.1
[M+CH3COO]-	263.09249	187.5
[M+Na-2H]-	225.05331	143.7
[M]+	204.07809	148.4
[M]-	204.07919	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe