CID 164613

Khellol

Structural Information

Molecular Formula

C₁₃H₁₀O₅

SMILES

COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO

InChI

InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3

InChIKey

QBZKHNHPZMJJJI-UHFFFAOYSA-N

Compound name

7-(hydroxymethyl)-4-methoxyfuro[3,2-g]chromen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 246.05283 Da
Monoisotopic Mass: 1.0
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]+	247.060106	147.0
[M+Na]+	269.042048	159.8
[M-H]-	245.045554	154.3
[M+NH4]+	264.086653	165.8
[M+K]+	285.015988	158.9
[M+H-H2O]+	229.050090	141.9
[M+HCOO]-	291.051031	169.9
[M+CH3COO]-	305.066681	162.2
[M+Na-2H]-	267.027496	156.2
[M]+	246.05228142	155.7
[M]-	246.05337858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe