CID 10112342

Desfluoro bicalutamide

Structural Information

Molecular Formula
C18H15F3N2O4S
SMILES
CC(CS(=O)(=O)C1=CC=CC=C1)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H15F3N2O4S/c1-17(25,11-28(26,27)14-5-3-2-4-6-14)16(24)23-13-8-7-12(10-22)15(9-13)18(19,20)21/h2-9,25H,11H2,1H3,(H,23,24)
InChIKey
GDXNOJUTJPBYEC-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

412.07047 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07775 202.4
[M+Na]+ 435.05969 210.3
[M-H]- 411.06319 203.0
[M+NH4]+ 430.10429 210.6
[M+K]+ 451.03363 205.4
[M+H-H2O]+ 395.06773 186.4
[M+HCOO]- 457.06867 209.4
[M+CH3COO]- 471.08432 226.8
[M+Na-2H]- 433.04514 203.5
[M]+ 412.06992 195.4
[M]- 412.07102 195.4
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