CID 11843804

(5e)-1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-phenoxyphenyl)methylene]-2-thioxo-imidazolidin-4-one

Structural Information

Molecular Formula
C36H36N2O6S
SMILES
COC1=C(C=C(C=C1)CCN2/C(=C/C3=CC(=CC=C3)OC4=CC=CC=C4)/C(=O)N(C2=S)CCC5=CC(=C(C=C5)OC)OC)OC
InChI
InChI=1S/C36H36N2O6S/c1-40-31-15-13-25(23-33(31)42-3)17-19-37-30(22-27-9-8-12-29(21-27)44-28-10-6-5-7-11-28)35(39)38(36(37)45)20-18-26-14-16-32(41-2)34(24-26)43-4/h5-16,21-24H,17-20H2,1-4H3/b30-22+
InChIKey
QACUDCCTLDSCNP-JBASAIQMSA-N
Compound name
(5E)-1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.22943 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.23671 256.0
[M+Na]+ 647.21865 261.4
[M-H]- 623.22215 268.7
[M+NH4]+ 642.26325 256.4
[M+K]+ 663.19259 254.4
[M+H-H2O]+ 607.22669 242.4
[M+HCOO]- 669.22763 268.2
[M+CH3COO]- 683.24328 263.6
[M+Na-2H]- 645.20410 247.3
[M]+ 624.22888 264.5
[M]- 624.22998 264.5
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.