CID 5486849

Cytogenin

Structural Information

Molecular Formula

C₁₁H₁₀O₅

SMILES

COC1=CC(=C2C(=C1)C=C(OC2=O)CO)O

InChI

InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3

InChIKey

CAWNOJXNAUEIGB-UHFFFAOYSA-N

Compound name

8-hydroxy-3-(hydroxymethyl)-6-methoxyisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 129
Patents: 222.05283 Da
Monoisotopic Mass: 1.2
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]+	223.060106	141.8
[M+Na]+	245.042048	152.7
[M-H]-	221.045554	145.7
[M+NH4]+	240.086653	159.3
[M+K]+	261.015988	151.2
[M+H-H2O]+	205.050090	136.2
[M+HCOO]-	267.051031	162.9
[M+CH3COO]-	281.066681	184.4
[M+Na-2H]-	243.027496	149.6
[M]+	222.05228142	146.4
[M]-	222.05337858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe