CID 103965

3'-methylpropiophenone

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

InChI=1S/C10H12O/c1-3-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

InChIKey

QHVNQIJBHWOZRJ-UHFFFAOYSA-N

Compound name

1-(3-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 668
Patents: 148.08882 Da
Monoisotopic Mass: 2.4
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]+	149.096096	129.6
[M+Na]+	171.078038	137.6
[M-H]-	147.081544	133.5
[M+NH4]+	166.122643	151.2
[M+K]+	187.051978	136.0
[M+H-H2O]+	131.086080	124.3
[M+HCOO]-	193.087021	153.3
[M+CH3COO]-	207.102671	177.5
[M+Na-2H]-	169.063486	135.5
[M]+	148.08827142	130.4
[M]-	148.08936858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe