CID 2244563

5-benzylidene-3-ethylrhodanine

Structural Information

Molecular Formula

C₁₂H₁₁NOS₂

SMILES

CCN1C(=O)/C(=C\C2=CC=CC=C2)/SC1=S

InChI

InChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

InChIKey

ZQDPYAPUFMILTB-CSKARUKUSA-N

Compound name

(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 34
Patents: 249.02821 Da
Monoisotopic Mass: 3.3
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]+	250.03549	155.8
[M+Na]+	272.01743	167.5
[M+NH4]+	267.06203	164.6
[M+K]+	287.99137	158.0
[M-H]-	248.02093	159.0
[M+Na-2H]-	270.00288	160.3
[M]+	249.02766	159.2
[M]-	249.02876	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe