CID 77811

4160-52-5

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CCCC(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3

InChIKey

CIYAESDXUTVTAL-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 251
Patents: 162.10446 Da
Monoisotopic Mass: 2.9
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