CID 5708421

2',4'-dimethylchalcone

Structural Information

Molecular Formula

C₁₇H₁₆O

SMILES

CC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)C

InChI

InChI=1S/C17H16O/c1-13-8-10-16(14(2)12-13)17(18)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3/b11-9+

InChIKey

UYTPHSQRUDNHPA-PKNBQFBNSA-N

Compound name

(E)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 236.12012 Da
Monoisotopic Mass: 4.4
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]+	237.127396	153.8
[M+Na]+	259.109338	161.5
[M-H]-	235.112844	160.6
[M+NH4]+	254.153943	171.6
[M+K]+	275.083278	156.7
[M+H-H2O]+	219.117380	146.6
[M+HCOO]-	281.118321	176.9
[M+CH3COO]-	295.133971	193.9
[M+Na-2H]-	257.094786	157.7
[M]+	236.11957142	154.1
[M]-	236.12066858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe