CID 441269

Phlorisovalerophenone

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

CC(C)CC(=O)C1=C(C=C(C=C1O)O)O

InChI

InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3

InChIKey

VSDWHZGJGWMIRN-UHFFFAOYSA-N

Compound name

3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 105
Patents: 210.0892 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]+	211.09648	144.6
[M+Na]+	233.07842	152.2
[M-H]-	209.08192	144.8
[M+NH4]+	228.12302	161.8
[M+K]+	249.05236	149.8
[M+H-H2O]+	193.08646	139.6
[M+HCOO]-	255.08740	163.0
[M+CH3COO]-	269.10305	182.5
[M+Na-2H]-	231.06387	145.7
[M]+	210.08865	144.6
[M]-	210.08975	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe