CID 340404

Nsc370925

Structural Information

Molecular Formula

C₁₀H₈O₃S

SMILES

COC1=CC2=C(C=C1)C(=O)C(=CO2)S

InChI

InChI=1S/C10H8O3S/c1-12-6-2-3-7-8(4-6)13-5-9(14)10(7)11/h2-5,14H,1H3

InChIKey

VABYPFUFJPBAGT-UHFFFAOYSA-N

Compound name

7-methoxy-3-sulfanylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.01941 Da
Monoisotopic Mass: 1.9
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]+	209.026686	137.2
[M+Na]+	231.008628	148.8
[M-H]-	207.012134	143.8
[M+NH4]+	226.053233	157.2
[M+K]+	246.982568	147.1
[M+H-H2O]+	191.016670	131.7
[M+HCOO]-	253.017611	156.3
[M+CH3COO]-	267.033261	184.4
[M+Na-2H]-	228.994076	144.1
[M]+	208.01886142	143.9
[M]-	208.01995858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.