CID 3009841

Schembl333424

Structural Information

Molecular Formula
C28H28N2S2
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)SSN(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C28H28N2S2/c1-5-13-25(14-6-1)21-29(22-26-15-7-2-8-16-26)31-32-30(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
DUNYWFDDGBFCJT-UHFFFAOYSA-N
Compound name
N-benzyl-N-[(dibenzylamino)disulfanyl]-1-phenylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

387
Patents

456.1694 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17668 206.4
[M+Na]+ 479.15862 209.2
[M-H]- 455.16212 218.6
[M+NH4]+ 474.20322 215.0
[M+K]+ 495.13256 201.3
[M+H-H2O]+ 439.16666 195.0
[M+HCOO]- 501.16760 221.2
[M+CH3COO]- 515.18325 213.8
[M+Na-2H]- 477.14407 208.7
[M]+ 456.16885 208.6
[M]- 456.16995 208.6
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