CID 9930988

Topilutamide

Structural Information

Molecular Formula
C13H11F6N3O5
SMILES
CC(CNC(=O)C(F)(F)F)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O
InChI
InChI=1S/C13H11F6N3O5/c1-11(25,5-20-10(24)13(17,18)19)9(23)21-6-2-3-8(22(26)27)7(4-6)12(14,15)16/h2-4,25H,5H2,1H3,(H,20,24)(H,21,23)
InChIKey
YCNCRLKXSLARFT-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1016
Patents

403.0603 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06758 172.6
[M+Na]+ 426.04952 178.0
[M-H]- 402.05302 167.5
[M+NH4]+ 421.09412 185.0
[M+K]+ 442.02346 171.5
[M+H-H2O]+ 386.05756 166.5
[M+HCOO]- 448.05850 194.5
[M+CH3COO]- 462.07415 214.7
[M+Na-2H]- 424.03497 178.6
[M]+ 403.05975 162.2
[M]- 403.06085 162.2
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