CID 323255

7-methoxyisothiochroman-4-one

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

COC1=CC2=C(C=C1)C(=O)CSC2

InChI

InChI=1S/C10H10O2S/c1-12-8-2-3-9-7(4-8)5-13-6-10(9)11/h2-4H,5-6H2,1H3

InChIKey

IQTWAYJTTUMULY-UHFFFAOYSA-N

Compound name

7-methoxy-1H-isothiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 194.04015 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]+	195.04743	136.5
[M+Na]+	217.02937	145.1
[M-H]-	193.03287	141.3
[M+NH4]+	212.07397	157.9
[M+K]+	233.00331	142.3
[M+H-H2O]+	177.03741	131.1
[M+HCOO]-	239.03835	153.3
[M+CH3COO]-	253.05400	181.7
[M+Na-2H]-	215.01482	141.3
[M]+	194.03960	138.1
[M]-	194.04070	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe