CID 457484

2,2'-dithiobis(n-(2-nitronaphth-1-yl)benzamide)

Structural Information

Molecular Formula
C34H22N4O6S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=C(C=CC6=CC=CC=C65)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C34H22N4O6S2/c39-33(35-31-23-11-3-1-9-21(23)17-19-27(31)37(41)42)25-13-5-7-15-29(25)45-46-30-16-8-6-14-26(30)34(40)36-32-24-12-4-2-10-22(24)18-20-28(32)38(43)44/h1-20H,(H,35,39)(H,36,40)
InChIKey
JKYYUICHZWXQKK-UHFFFAOYSA-N
Compound name
N-(2-nitronaphthalen-1-yl)-2-[[2-[(2-nitronaphthalen-1-yl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.0981 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.10538 237.7
[M+Na]+ 669.08732 234.7
[M-H]- 645.09082 247.1
[M+NH4]+ 664.13192 235.1
[M+K]+ 685.06126 220.3
[M+H-H2O]+ 629.09536 232.0
[M+HCOO]- 691.09630 247.6
[M+CH3COO]- 705.11195 255.8
[M+Na-2H]- 667.07277 247.2
[M]+ 646.09755 234.8
[M]- 646.09865 234.8
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

No patent data available for this compound.