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

225
Patents

249.02821 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03549 153.4
[M+Na]+ 272.01743 163.4
[M-H]- 248.02093 159.2
[M+NH4]+ 267.06203 172.5
[M+K]+ 287.99137 157.2
[M+H-H2O]+ 232.02547 147.6
[M+HCOO]- 294.02641 165.4
[M+CH3COO]- 308.04206 189.9
[M+Na-2H]- 270.00288 150.7
[M]+ 249.02766 154.3
[M]- 249.02876 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe