CID 71473312

Isopropyl 3-oxocyclobutanecarboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC(C)OC(=O)C1CC(=O)C1

InChI

InChI=1S/C8H12O3/c1-5(2)11-8(10)6-3-7(9)4-6/h5-6H,3-4H2,1-2H3

InChIKey

NMFKKFJNWCNMES-UHFFFAOYSA-N

Compound name

propan-2-yl 3-oxocyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 156.07864 Da
Monoisotopic Mass: 0.3
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]+	157.08592	134.9
[M+Na]+	179.06786	140.0
[M+NH4]+	174.11246	138.1
[M+K]+	195.04180	138.0
[M-H]-	155.07136	131.8
[M+Na-2H]-	177.05331	135.5
[M]+	156.07809	133.2
[M]-	156.07919	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe