CID 10964828

102611-24-5

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC1=CC(=CC=C1)CCC(=O)C

InChI

InChI=1S/C11H14O/c1-9-4-3-5-11(8-9)7-6-10(2)12/h3-5,8H,6-7H2,1-2H3

InChIKey

NDGLNWWTEVSGGB-UHFFFAOYSA-N

Compound name

4-(3-methylphenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 162.10446 Da
Monoisotopic Mass: 2.2
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]+	163.111736	134.3
[M+Na]+	185.093678	141.9
[M-H]-	161.097184	138.1
[M+NH4]+	180.138283	155.4
[M+K]+	201.067618	140.0
[M+H-H2O]+	145.101720	128.9
[M+HCOO]-	207.102661	157.8
[M+CH3COO]-	221.118311	180.5
[M+Na-2H]-	183.079126	139.7
[M]+	162.10391142	135.5
[M]-	162.10500858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe