CID 5338538

86-44-2

Structural Information

Molecular Formula

C₁₇H₁₄O₃

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC3=CC=CC=C3

InChI

InChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3

InChIKey

IDFOCEQDKOOOER-UHFFFAOYSA-N

Compound name

3-benzyl-7-hydroxy-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 35
Patents: 266.0943 Da
Monoisotopic Mass: 3.4
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]+	267.101576	158.3
[M+Na]+	289.083518	168.6
[M-H]-	265.087024	166.3
[M+NH4]+	284.128123	174.3
[M+K]+	305.057458	164.8
[M+H-H2O]+	249.091560	150.8
[M+HCOO]-	311.092501	179.8
[M+CH3COO]-	325.108151	171.5
[M+Na-2H]-	287.068966	165.3
[M]+	266.09375142	161.1
[M]-	266.09484858	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe