CID 4251244

72846-62-9

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

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

InChI

InChI=1S/C13H18O/c1-9(2)11-5-7-12(8-6-11)13(14)10(3)4/h5-10H,1-4H3

InChIKey

KJOFMRLNOMBWIM-UHFFFAOYSA-N

Compound name

2-methyl-1-(4-propan-2-ylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 329
Patents: 190.13577 Da
Monoisotopic Mass: 4.0
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]+	191.14305	143.5
[M+Na]+	213.12499	149.7
[M-H]-	189.12849	147.0
[M+NH4]+	208.16959	163.2
[M+K]+	229.09893	148.2
[M+H-H2O]+	173.13303	137.8
[M+HCOO]-	235.13397	164.2
[M+CH3COO]-	249.14962	188.3
[M+Na-2H]-	211.11044	145.3
[M]+	190.13522	144.1
[M]-	190.13632	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe