CID 74879

2040-10-0

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C

InChI

InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3

InChIKey

JNHLHPMTMTYLCP-UHFFFAOYSA-N

Compound name

1-(4-tert-butyl-2,6-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1781
Patents: 204.15141 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]+	205.158686	145.1
[M+Na]+	227.140628	153.9
[M-H]-	203.144134	149.6
[M+NH4]+	222.185233	165.4
[M+K]+	243.114568	151.8
[M+H-H2O]+	187.148670	140.4
[M+HCOO]-	249.149611	166.0
[M+CH3COO]-	263.165261	191.6
[M+Na-2H]-	225.126076	148.4
[M]+	204.15086142	147.7
[M]-	204.15195858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe