CID 5428528

3-benzyl-7,8-dihydroxy-4-methyl-2h-chromen-2-one

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC3=CC=CC=C3

InChI

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

InChIKey

DLDOVDSFVAFCQE-UHFFFAOYSA-N

Compound name

3-benzyl-7,8-dihydroxy-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 1
Patents: 282.0892 Da
Monoisotopic Mass: 3.0
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]+	283.096476	161.9
[M+Na]+	305.078418	172.5
[M-H]-	281.081924	168.9
[M+NH4]+	300.123023	176.8
[M+K]+	321.052358	168.7
[M+H-H2O]+	265.086460	154.6
[M+HCOO]-	327.087401	182.1
[M+CH3COO]-	341.103051	197.7
[M+Na-2H]-	303.063866	167.9
[M]+	282.08865142	164.9
[M]-	282.08974858	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe