CID 3009228

51995-98-3

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9H,7H2,1-4H3

InChIKey

BVWCFOXBDSMXEP-UHFFFAOYSA-N

Compound name

1-(5-acetyl-2-methoxyphenyl)-3-methylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 234.1256 Da
Monoisotopic Mass: 2.7
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]+	235.13288	152.1
[M+Na]+	257.11482	159.0
[M-H]-	233.11832	155.8
[M+NH4]+	252.15942	170.2
[M+K]+	273.08876	157.8
[M+H-H2O]+	217.12286	146.1
[M+HCOO]-	279.12380	173.1
[M+CH3COO]-	293.13945	195.7
[M+Na-2H]-	255.10027	152.8
[M]+	234.12505	155.7
[M]-	234.12615	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe