CID 486358

Chembl292381

Structural Information

Molecular Formula

C₁₅H₁₂FNO₃S

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)F)OC

InChI

InChI=1S/C15H12FNO3S/c1-10-6-11(20-2)8-12(7-10)21(18,19)15-5-3-4-14(16)13(15)9-17/h3-8H,1-2H3

InChIKey

YZKZBQADTUZVGT-UHFFFAOYSA-N

Compound name

2-fluoro-6-(3-methoxy-5-methylphenyl)sulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 305.0522 Da
Monoisotopic Mass: 2.9
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]+	306.05948	173.6
[M+Na]+	328.04142	186.1
[M-H]-	304.04492	179.4
[M+NH4]+	323.08602	187.9
[M+K]+	344.01536	180.8
[M+H-H2O]+	288.04946	159.6
[M+HCOO]-	350.05040	187.5
[M+CH3COO]-	364.06605	212.3
[M+Na-2H]-	326.02687	174.8
[M]+	305.05165	172.3
[M]-	305.05275	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe