CID 465352

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide

Structural Information

Molecular Formula
C30H16F12N2O2S2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)SSC3=CC=CC=C3C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C30H16F12N2O2S2/c31-27(32,33)15-9-16(28(34,35)36)12-19(11-15)43-25(45)21-5-1-3-7-23(21)47-48-24-8-4-2-6-22(24)26(46)44-20-13-17(29(37,38)39)10-18(14-20)30(40,41)42/h1-14H,(H,43,45)(H,44,46)
InChIKey
CXHMSESVHOAWJC-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

728.04614 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.05342 251.1
[M+Na]+ 751.03536 257.7
[M-H]- 727.03886 246.9
[M+NH4]+ 746.07996 248.2
[M+K]+ 767.00930 246.9
[M+H-H2O]+ 711.04340 230.9
[M+HCOO]- 773.04434 244.9
[M+CH3COO]- 787.05999 274.9
[M+Na-2H]- 749.02081 247.9
[M]+ 728.04559 239.4
[M]- 728.04669 239.4
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.