CID 19901186

92821-94-8

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

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

InChIKey

ORBMFBSJGWKBFA-UHFFFAOYSA-N

Compound name

1-(3,5-dimethylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 162.10446 Da
Monoisotopic Mass: 2.8
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	133.2
[M+Na]+	185.09368	141.8
[M-H]-	161.09718	137.4
[M+NH4]+	180.13828	154.6
[M+K]+	201.06762	139.9
[M+H-H2O]+	145.10172	128.0
[M+HCOO]-	207.10266	156.7
[M+CH3COO]-	221.11831	181.7
[M+Na-2H]-	183.07913	138.0
[M]+	162.10391	134.8
[M]-	162.10501	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe