CID 394031

Nsc697149

Structural Information

Molecular Formula
C28H20Cl2N4O6S2
SMILES
C1C(=O)N(C(=S)N1C2=CC=C(C=C2)Cl)C(=O)COC3=CC=C(C=C3)OCC(=O)N4C(=O)CN(C4=S)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H20Cl2N4O6S2/c29-17-1-5-19(6-2-17)31-13-23(35)33(27(31)41)25(37)15-39-21-9-11-22(12-10-21)40-16-26(38)34-24(36)14-32(28(34)42)20-7-3-18(30)4-8-20/h1-12H,13-16H2
InChIKey
QXECAIJPRONRJL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[2-[4-[2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-oxoethoxy]phenoxy]acetyl]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.02014 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.02742 242.8
[M+Na]+ 665.00936 250.8
[M-H]- 641.01286 254.2
[M+NH4]+ 660.05396 244.4
[M+K]+ 680.98330 243.8
[M+H-H2O]+ 625.01740 235.3
[M+HCOO]- 687.01834 238.9
[M+CH3COO]- 701.03399 247.8
[M+Na-2H]- 662.99481 231.6
[M]+ 642.01959 250.5
[M]- 642.02069 250.5
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.