CID 5281222

Butein

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O

InChI

InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

InChIKey

AYMYWHCQALZEGT-ORCRQEGFSA-N

Compound name

(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 188
References: 2914
Patents: 272.06848 Da
Monoisotopic Mass: 2.8
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]+	273.075756	158.9
[M+Na]+	295.057698	166.8
[M-H]-	271.061204	161.1
[M+NH4]+	290.102303	172.5
[M+K]+	311.031638	161.9
[M+H-H2O]+	255.065740	152.4
[M+HCOO]-	317.066681	177.2
[M+CH3COO]-	331.082331	189.5
[M+Na-2H]-	293.043146	160.6
[M]+	272.06793142	157.6
[M]-	272.06902858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe