CID 106203

N-methoxycarbonylrhodanine

Structural Information

Molecular Formula

C₅H₅NO₃S₂

SMILES

COC(=O)N1C(=O)CSC1=S

InChI

InChI=1S/C5H5NO3S2/c1-9-4(8)6-3(7)2-11-5(6)10/h2H2,1H3

InChIKey

QMVFFYYZJNQAHP-UHFFFAOYSA-N

Compound name

methyl 4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 190.97108 Da
Monoisotopic Mass: 1.0
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]+	191.978356	136.8
[M+Na]+	213.960298	146.3
[M-H]-	189.963804	139.5
[M+NH4]+	209.004903	157.7
[M+K]+	229.934238	143.8
[M+H-H2O]+	173.968340	132.0
[M+HCOO]-	235.969281	148.3
[M+CH3COO]-	249.984931	176.8
[M+Na-2H]-	211.945746	134.8
[M]+	190.97053142	139.1
[M]-	190.97162858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe