CID 3075262

173469-87-9

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H18O5/c1-3-14(20(22)23)13-9-10-16-15(11-13)17(21)19(24-2)18(25-16)12-7-5-4-6-8-12/h4-11,14H,3H2,1-2H3,(H,22,23)

InChIKey

HGJXWKWXYVMZBF-UHFFFAOYSA-N

Compound name

2-(3-methoxy-4-oxo-2-phenylchromen-6-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.11542 Da
Monoisotopic Mass: 3.8
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]+	339.122696	177.3
[M+Na]+	361.104638	185.3
[M-H]-	337.108144	184.7
[M+NH4]+	356.149243	189.6
[M+K]+	377.078578	182.9
[M+H-H2O]+	321.112680	168.9
[M+HCOO]-	383.113621	196.1
[M+CH3COO]-	397.129271	211.0
[M+Na-2H]-	359.090086	180.4
[M]+	338.11487142	182.0
[M]-	338.11596858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.