CID 5463908

4-(4-methylphenyl)-2-butanone

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3

InChIKey

BUIRDOGDCJQFDA-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 362
Patents: 162.10446 Da
Monoisotopic Mass: 2.2
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]+	163.11174	135.4
[M+Na]+	185.09368	148.7
[M+NH4]+	180.13828	144.4
[M+K]+	201.06762	141.5
[M-H]-	161.09718	138.0
[M+Na-2H]-	183.07913	142.6
[M]+	162.10391	138.0
[M]-	162.10501	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe