CID 12757499

55368-89-3

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(=O)C1(CCC1)C

InChI

InChI=1S/C7H12O/c1-6(8)7(2)4-3-5-7/h3-5H2,1-2H3

InChIKey

BCONMNLEVXRWTI-UHFFFAOYSA-N

Compound name

1-(1-methylcyclobutyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 112.08881 Da
Monoisotopic Mass: 1.3
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]+	113.09609	122.5
[M+Na]+	135.07803	128.6
[M-H]-	111.08153	126.4
[M+NH4]+	130.12263	140.7
[M+K]+	151.05197	131.5
[M+H-H2O]+	95.086070	114.3
[M+HCOO]-	157.08701	143.8
[M+CH3COO]-	171.10266	173.4
[M+Na-2H]-	133.06348	128.7
[M]+	112.08826	130.3
[M]-	112.08936	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe