CID 17854175

405103-19-7

Structural Information

Molecular Formula

C₁₀H₁₀O₄S

SMILES

C1CS(=O)(=O)C2=CC=CC=C2C1C(=O)O

InChI

InChI=1S/C10H10O4S/c11-10(12)8-5-6-15(13,14)9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)

InChIKey

SIXDNAOJMRQGSG-UHFFFAOYSA-N

Compound name

1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 226.02998 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]+	227.03726	142.5
[M+Na]+	249.01920	151.3
[M-H]-	225.02270	146.0
[M+NH4]+	244.06380	163.5
[M+K]+	264.99314	148.3
[M+H-H2O]+	209.02724	138.0
[M+HCOO]-	271.02818	157.4
[M+CH3COO]-	285.04383	182.4
[M+Na-2H]-	247.00465	147.5
[M]+	226.02943	143.6
[M]-	226.03053	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe