CID 9800987

Bicalutamide sulfide

Structural Information

Molecular Formula
C18H14F4N2O2S
SMILES
CC(CSC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(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
GCGWWKKSGPETMI-UHFFFAOYSA-N
Compound name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

139
Patents

398.0712 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07848 193.6
[M+Na]+ 421.06042 202.2
[M-H]- 397.06392 193.1
[M+NH4]+ 416.10502 202.8
[M+K]+ 437.03436 196.1
[M+H-H2O]+ 381.06846 176.8
[M+HCOO]- 443.06940 200.5
[M+CH3COO]- 457.08505 227.4
[M+Na-2H]- 419.04587 192.5
[M]+ 398.07065 185.4
[M]- 398.07175 185.4
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