CID 16504

Acetocumene

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC(C)C1=CC=CC=C1C(=O)C

InChI

InChI=1S/C11H14O/c1-8(2)10-6-4-5-7-11(10)9(3)12/h4-8H,1-3H3

InChIKey

YKILJGWOUPELQS-UHFFFAOYSA-N

Compound name

1-(2-propan-2-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 256
Patents: 162.10446 Da
Monoisotopic Mass: 2.7
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	134.2
[M+Na]+	185.09368	141.6
[M-H]-	161.09718	138.1
[M+NH4]+	180.13828	155.2
[M+K]+	201.06762	140.1
[M+H-H2O]+	145.10172	128.9
[M+HCOO]-	207.10266	156.6
[M+CH3COO]-	221.11831	181.4
[M+Na-2H]-	183.07913	138.4
[M]+	162.10391	134.8
[M]-	162.10501	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe