CID 5857058

3-hexyl-5-(3-phenyl-2-propenylidene)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C18H21NOS2
SMILES
CCCCCCN1C(=O)/C(=C\C=C\C2=CC=CC=C2)/SC1=S
InChI
InChI=1S/C18H21NOS2/c1-2-3-4-8-14-19-17(20)16(22-18(19)21)13-9-12-15-10-6-5-7-11-15/h5-7,9-13H,2-4,8,14H2,1H3/b12-9+,16-13+
InChIKey
UTGZGCBHAGJKJA-USJAFLQSSA-N
Compound name
(5E)-3-hexyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.10645 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11373 178.0
[M+Na]+ 354.09567 185.7
[M-H]- 330.09917 182.6
[M+NH4]+ 349.14027 193.7
[M+K]+ 370.06961 177.5
[M+H-H2O]+ 314.10371 171.1
[M+HCOO]- 376.10465 188.3
[M+CH3COO]- 390.12030 206.1
[M+Na-2H]- 352.08112 172.6
[M]+ 331.10590 180.1
[M]- 331.10700 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.