CID 166570

Bromoxanide

Structural Information

Molecular Formula
C19H18BrF3N2O4
SMILES
CC1=C(C=C(C(=C1C(=O)NC2=C(C=C(C=C2)Br)C(F)(F)F)O)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C19H18BrF3N2O4/c1-9-14(25(28)29)8-12(18(2,3)4)16(26)15(9)17(27)24-13-6-5-10(20)7-11(13)19(21,22)23/h5-8,26H,1-4H3,(H,24,27)
InChIKey
WRPRKPMHLLGGIZ-UHFFFAOYSA-N
Compound name
N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1542
Patents

474.0402 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.047476 202.4
[M+Na]+ 497.029418 211.9
[M-H]- 473.032924 206.9
[M+NH4]+ 492.074023 213.1
[M+K]+ 513.003358 195.3
[M+H-H2O]+ 457.037460 201.8
[M+HCOO]- 519.038401 216.0
[M+CH3COO]- 533.054051 225.9
[M+Na-2H]- 495.014866 205.1
[M]+ 474.03965142 217.1
[M]- 474.04074858 217.1
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