CID 2393622

956452-97-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S₂

SMILES

CCOC(=O)C1=C(SC2=C1CCCS2=O)N

InChI

InChI=1S/C10H13NO3S2/c1-2-14-9(12)7-6-4-3-5-16(13)10(6)15-8(7)11/h2-5,11H2,1H3

InChIKey

VBLGDXLIKPPCGJ-UHFFFAOYSA-N

Compound name

ethyl 2-amino-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 259.0337 Da
Monoisotopic Mass: 1.8
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]+	260.040976	153.4
[M+Na]+	282.022918	161.5
[M-H]-	258.026424	157.1
[M+NH4]+	277.067523	173.4
[M+K]+	297.996858	157.5
[M+H-H2O]+	242.030960	148.7
[M+HCOO]-	304.031901	164.6
[M+CH3COO]-	318.047551	193.3
[M+Na-2H]-	280.008366	152.3
[M]+	259.03315142	155.6
[M]-	259.03424858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe