CID 4157889

3-(di-f-meo)-n-(3-((3-((3-(difluoromethoxy)benzoyl)amino)ph)dithio)ph)benzamide

Structural Information

Molecular Formula
C28H20F4N2O4S2
SMILES
C1=CC(=CC(=C1)OC(F)F)C(=O)NC2=CC(=CC=C2)SSC3=CC=CC(=C3)NC(=O)C4=CC(=CC=C4)OC(F)F
InChI
InChI=1S/C28H20F4N2O4S2/c29-27(30)37-21-9-1-5-17(13-21)25(35)33-19-7-3-11-23(15-19)39-40-24-12-4-8-20(16-24)34-26(36)18-6-2-10-22(14-18)38-28(31)32/h1-16,27-28H,(H,33,35)(H,34,36)
InChIKey
LTOKHUFDRUAGHX-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-N-[3-[[3-[[3-(difluoromethoxy)benzoyl]amino]phenyl]disulfanyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.0801 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.08738 228.7
[M+Na]+ 611.06932 231.8
[M-H]- 587.07282 233.7
[M+NH4]+ 606.11392 230.2
[M+K]+ 627.04326 223.9
[M+H-H2O]+ 571.07736 214.0
[M+HCOO]- 633.07830 235.1
[M+CH3COO]- 647.09395 255.6
[M+Na-2H]- 609.05477 225.5
[M]+ 588.07955 228.4
[M]- 588.08065 228.4
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.