CID 57953932

885685-70-1

Structural Information

Molecular Formula

C₅H₅NO₂S₂

SMILES

COC(=O)C1=CNC(=S)S1

InChI

InChI=1S/C5H5NO2S2/c1-8-4(7)3-2-6-5(9)10-3/h2H,1H3,(H,6,9)

InChIKey

GRXUJEOECCTYLG-UHFFFAOYSA-N

Compound name

methyl 2-sulfanylidene-3H-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 174.97617 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]+	175.98345	132.1
[M+Na]+	197.96539	142.4
[M-H]-	173.96889	133.9
[M+NH4]+	193.00999	153.0
[M+K]+	213.93933	138.6
[M+H-H2O]+	157.97343	127.2
[M+HCOO]-	219.97437	144.6
[M+CH3COO]-	233.99002	172.0
[M+Na-2H]-	195.95084	131.7
[M]+	174.97562	134.2
[M]-	174.97672	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe