CID 9574933

N-[(e)-(3,4-dichlorophenyl)methyleneamino]-2-[[2-[[(e)-(3,4-dichlorophenyl)methyleneamino]carbamoyl]phenyl]disulfanyl]benzamide

Structural Information

Molecular Formula
C28H18Cl4N4O2S2
SMILES
C1=CC=C(C(=C1)C(=O)N/N=C/C2=CC(=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(=O)N/N=C/C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C28H18Cl4N4O2S2/c29-21-11-9-17(13-23(21)31)15-33-35-27(37)19-5-1-3-7-25(19)39-40-26-8-4-2-6-20(26)28(38)36-34-16-18-10-12-22(30)24(32)14-18/h1-16H,(H,35,37)(H,36,38)/b33-15+,34-16+
InChIKey
UIBCSRCXYANEDR-KXJQYHRCSA-N
Compound name
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(3,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.9625 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.96978 237.7
[M+Na]+ 668.95172 243.6
[M-H]- 644.95522 248.0
[M+NH4]+ 663.99632 241.4
[M+K]+ 684.92566 235.2
[M+H-H2O]+ 628.95976 230.2
[M+HCOO]- 690.96070 235.9
[M+CH3COO]- 704.97635 242.1
[M+Na-2H]- 666.93717 235.9
[M]+ 645.96195 245.4
[M]- 645.96305 245.4
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.