CID 42604836

1166228-30-3

Structural Information

Molecular Formula

C₁₈H₁₄F₄N₂O₄S

SMILES

CC(CS(=O)(=O)C1=CC=CC(=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

InChI

InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-4-2-3-12(19)7-14)16(25)24-13-6-5-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

InChIKey

JNUHKUUHIXCACT-UHFFFAOYSA-N

Compound name

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 430.06104 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.068316	202.8
[M+Na]+	453.050258	211.3
[M-H]-	429.053764	202.4
[M+NH4]+	448.094863	210.4
[M+K]+	469.024198	206.3
[M+H-H2O]+	413.058300	186.1
[M+HCOO]-	475.059241	208.8
[M+CH3COO]-	489.074891	230.4
[M+Na-2H]-	451.035706	202.9
[M]+	430.06049142	195.0
[M]-	430.06158858	195.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe