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]+ 335.10600 178.4
[M+Na]+ 357.08794 184.6
[M-H]- 333.09144 179.4
[M+NH4]+ 352.13254 190.3
[M+K]+ 373.06188 178.4
[M+H-H2O]+ 317.09598 170.8
[M+HCOO]- 379.09692 189.9
[M+CH3COO]- 393.11257 200.8
[M+Na-2H]- 355.07339 174.3
[M]+ 334.09817 179.1
[M]- 334.09927 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.