CID 316820

Cyclobutyl 4-methylphenyl ketone

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC1=CC=C(C=C1)C(=O)C2CCC2

InChI

InChI=1S/C12H14O/c1-9-5-7-11(8-6-9)12(13)10-3-2-4-10/h5-8,10H,2-4H2,1H3

InChIKey

WLMXFDVNBWUEOP-UHFFFAOYSA-N

Compound name

cyclobutyl-(4-methylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 174.10446 Da
Monoisotopic Mass: 3.0
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]+	175.11174	134.5
[M+Na]+	197.09368	140.2
[M-H]-	173.09718	141.0
[M+NH4]+	192.13828	148.3
[M+K]+	213.06762	141.1
[M+H-H2O]+	157.10172	123.4
[M+HCOO]-	219.10266	155.9
[M+CH3COO]-	233.11831	185.0
[M+Na-2H]-	195.07913	139.1
[M]+	174.10391	141.8
[M]-	174.10501	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe