CID 42604713

Bicalutamide sulfoxide

Structural Information

Molecular Formula
C18H14F4N2O3S
SMILES
CC(CS(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H14F4N2O3S/c1-17(26,10-28(27)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
InChIKey
MHWPKBKCPXTKJS-UHFFFAOYSA-N
Compound name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfinyl-2-hydroxy-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

414.06613 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07341 197.2
[M+Na]+ 437.05535 205.4
[M-H]- 413.05885 196.6
[M+NH4]+ 432.09995 205.5
[M+K]+ 453.02929 199.9
[M+H-H2O]+ 397.06339 180.4
[M+HCOO]- 459.06433 203.4
[M+CH3COO]- 473.07998 229.4
[M+Na-2H]- 435.04080 195.3
[M]+ 414.06558 189.0
[M]- 414.06668 189.0
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

patents stripe