CID 54689809

Xylocoumarol

Structural Information

Molecular Formula

C₁₇H₁₄O₃

SMILES

CC1=CC(=CC(=C1)C2=C(C3=CC=CC=C3OC2=O)O)C

InChI

InChI=1S/C17H14O3/c1-10-7-11(2)9-12(8-10)15-16(18)13-5-3-4-6-14(13)20-17(15)19/h3-9,18H,1-2H3

InChIKey

MEGNNNHOKFVHGC-UHFFFAOYSA-N

Compound name

3-(3,5-dimethylphenyl)-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 266.0943 Da
Monoisotopic Mass: 3.6
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]+	267.10158	158.1
[M+Na]+	289.08352	175.9
[M+NH4]+	284.12812	167.3
[M+K]+	305.05746	167.9
[M-H]-	265.08702	164.9
[M+Na-2H]-	287.06897	167.0
[M]+	266.09375	162.9
[M]-	266.09485	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe