CID 11768577

3-isobutylcyclobutanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(C)CC1CC(=O)C1

InChI

InChI=1S/C8H14O/c1-6(2)3-7-4-8(9)5-7/h6-7H,3-5H2,1-2H3

InChIKey

XOWPQKLKMNPOKK-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 126.10446 Da
Monoisotopic Mass: 1.8
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]+	127.11174	127.3
[M+Na]+	149.09368	133.7
[M+NH4]+	144.13828	132.1
[M+K]+	165.06762	130.1
[M-H]-	125.09718	125.9
[M+Na-2H]-	147.07913	129.6
[M]+	126.10391	126.5
[M]-	126.10501	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe