CID 3608233

Schembl13978667

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

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

InChI

InChI=1S/C13H16O2/c1-9(2)7-12(14)11-6-5-10(3)8-13(11)15-4/h5-8H,1-4H3

InChIKey

LPEXXUFLGSXMCJ-UHFFFAOYSA-N

Compound name

1-(2-methoxy-4-methylphenyl)-3-methylbut-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.11504 Da
Monoisotopic Mass: 3.4
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]+	205.12232	144.6
[M+Na]+	227.10426	152.4
[M-H]-	203.10776	148.6
[M+NH4]+	222.14886	164.2
[M+K]+	243.07820	150.4
[M+H-H2O]+	187.11230	139.0
[M+HCOO]-	249.11324	166.8
[M+CH3COO]-	263.12889	189.0
[M+Na-2H]-	225.08971	147.0
[M]+	204.11449	147.0
[M]-	204.11559	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe