CID 145915538

2402829-97-2

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₄S

SMILES

COC(=O)C1=C(N=C2CCS(=O)(=O)CC2=C1)Cl

InChI

InChI=1S/C10H10ClNO4S/c1-16-10(13)7-4-6-5-17(14,15)3-2-8(6)12-9(7)11/h4H,2-3,5H2,1H3

InChIKey

BAYAYFKVOJBMND-UHFFFAOYSA-N

Compound name

methyl 2-chloro-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.0019 Da
Monoisotopic Mass: 0.9
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]+	276.009176	149.8
[M+Na]+	297.991118	160.6
[M-H]-	273.994624	153.7
[M+NH4]+	293.035723	169.4
[M+K]+	313.965058	156.9
[M+H-H2O]+	257.999160	145.4
[M+HCOO]-	320.000101	160.5
[M+CH3COO]-	334.015751	191.8
[M+Na-2H]-	295.976566	154.4
[M]+	275.00135142	155.5
[M]-	275.00244858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.