CID 54678444

59108-86-0

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)CC3=CC=CC=C3)O

InChI

InChI=1S/C17H14O4/c1-20-12-7-8-13-15(10-12)21-17(19)14(16(13)18)9-11-5-3-2-4-6-11/h2-8,10,18H,9H2,1H3

InChIKey

CFNTVOFPWLCLJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.0892 Da
Monoisotopic Mass: 3.2
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]+	283.09648	161.5
[M+Na]+	305.07842	171.6
[M-H]-	281.08192	169.5
[M+NH4]+	300.12302	176.7
[M+K]+	321.05236	168.5
[M+H-H2O]+	265.08646	153.7
[M+HCOO]-	327.08740	183.2
[M+CH3COO]-	341.10305	198.7
[M+Na-2H]-	303.06387	168.6
[M]+	282.08865	165.7
[M]-	282.08975	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe