CID 465336

2,2'-dithiobis[n-(4-cyanophenyl)benzamide]

Structural Information

Molecular Formula
C28H18N4O2S2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C#N)SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C28H18N4O2S2/c29-17-19-9-13-21(14-10-19)31-27(33)23-5-1-3-7-25(23)35-36-26-8-4-2-6-24(26)28(34)32-22-15-11-20(18-30)12-16-22/h1-16H,(H,31,33)(H,32,34)
InChIKey
DPBQKBZXIUHZKL-UHFFFAOYSA-N
Compound name
N-(4-cyanophenyl)-2-[[2-[(4-cyanophenyl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

506.08713 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.09441 237.9
[M+Na]+ 529.07635 247.0
[M-H]- 505.07985 244.2
[M+NH4]+ 524.12095 241.4
[M+K]+ 545.05029 237.2
[M+H-H2O]+ 489.08439 220.3
[M+HCOO]- 551.08533 241.5
[M+CH3COO]- 565.10098 239.4
[M+Na-2H]- 527.06180 233.5
[M]+ 506.08658 229.9
[M]- 506.08768 229.9
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

patents stripe