CID 10012180

52813-35-1

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

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

InChI

InChI=1S/C11H12O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

InChIKey

FKSAYGREWVVCIZ-UHFFFAOYSA-N

Compound name

3-methyl-1-phenylbut-3-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 393
Patents: 160.08882 Da
Monoisotopic Mass: 3.0
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]+	161.096096	133.9
[M+Na]+	183.078038	140.6
[M-H]-	159.081544	137.4
[M+NH4]+	178.122643	154.5
[M+K]+	199.051978	138.5
[M+H-H2O]+	143.086080	128.3
[M+HCOO]-	205.087021	156.5
[M+CH3COO]-	219.102671	179.4
[M+Na-2H]-	181.063486	138.7
[M]+	160.08827142	133.3
[M]-	160.08936858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe