CID 147470691

Schembl23201029

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

COC1=CC(=O)C(=C(C1=O)OC)SC

InChI

InChI=1S/C9H10O4S/c1-12-6-4-5(10)9(14-3)8(13-2)7(6)11/h4H,1-3H3

InChIKey

FBRZZQIMDPADPG-UHFFFAOYSA-N

Compound name

3,5-dimethoxy-2-methylsulfanylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 214.02998 Da
Monoisotopic Mass: 0.8
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]+	215.03726	139.9
[M+Na]+	237.01920	150.1
[M-H]-	213.02270	144.7
[M+NH4]+	232.06380	159.9
[M+K]+	252.99314	148.3
[M+H-H2O]+	197.02724	134.6
[M+HCOO]-	259.02818	158.9
[M+CH3COO]-	273.04383	186.6
[M+Na-2H]-	235.00465	141.6
[M]+	214.02943	146.5
[M]-	214.03053	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe