CID 81492

N-carboxyethylrhodanine

Structural Information

Molecular Formula

C₆H₇NO₃S₂

SMILES

C1C(=O)N(C(=S)S1)CCC(=O)O

InChI

InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)

InChIKey

SWAHCTPCIUXXTQ-UHFFFAOYSA-N

Compound name

3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 186
Patents: 204.98674 Da
Monoisotopic Mass: 0.4
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]+	205.99402	144.6
[M+Na]+	227.97596	152.1
[M+NH4]+	223.02056	151.4
[M+K]+	243.94990	146.3
[M-H]-	203.97946	143.4
[M+Na-2H]-	225.96141	144.6
[M]+	204.98619	145.8
[M]-	204.98729	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe