CID 49766900

5-z-[4-(3-ethoxycarbonylpropoxy)-1-benzylidene-4-oxo-2-thioxo-imidazolidine

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CCOC(=O)CCCOC1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)N2
InChI
InChI=1S/C16H18N2O4S/c1-2-21-14(19)4-3-9-22-12-7-5-11(6-8-12)10-13-15(20)18-16(23)17-13/h5-8,10H,2-4,9H2,1H3,(H2,17,18,20,23)/b13-10+
InChIKey
CZIIPWJCYHFLIK-JLHYYAGUSA-N
Compound name
ethyl 4-[4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 178.4
[M+Na]+ 357.087938 184.6
[M-H]- 333.091444 179.4
[M+NH4]+ 352.132543 190.3
[M+K]+ 373.061878 178.4
[M+H-H2O]+ 317.095980 170.8
[M+HCOO]- 379.096921 189.9
[M+CH3COO]- 393.112571 200.8
[M+Na-2H]- 355.073386 174.3
[M]+ 334.09817142 179.1
[M]- 334.09926858 179.1
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

No patent data available for this compound.