CID 457476

2,2'-dithiobis(n-(4-n-butylphenyl)benzamide)

Structural Information

Molecular Formula
C34H36N2O2S2
SMILES
CCCCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)CCCC
InChI
InChI=1S/C34H36N2O2S2/c1-3-5-11-25-17-21-27(22-18-25)35-33(37)29-13-7-9-15-31(29)39-40-32-16-10-8-14-30(32)34(38)36-28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3,(H,35,37)(H,36,38)
InChIKey
LYPQRTZADAENQD-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-[[2-[(4-butylphenyl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2218 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22908 236.7
[M+Na]+ 591.21102 238.7
[M-H]- 567.21452 246.3
[M+NH4]+ 586.25562 239.9
[M+K]+ 607.18496 228.7
[M+H-H2O]+ 551.21906 224.8
[M+HCOO]- 613.22000 247.0
[M+CH3COO]- 627.23565 256.5
[M+Na-2H]- 589.19647 233.8
[M]+ 568.22125 240.0
[M]- 568.22235 240.0
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.