CID 486357

Chembl54166

Structural Information

Molecular Formula

C₁₅H₁₂FNO₂S

SMILES

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

InChI

InChI=1S/C15H12FNO2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(16)13(15)9-17/h3-8H,1-2H3

InChIKey

IIJZOAOJOVESFL-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylphenyl)sulfonyl-6-fluorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 289.05728 Da
Monoisotopic Mass: 3.3
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]+	290.06456	170.8
[M+Na]+	312.04650	183.5
[M-H]-	288.05000	176.6
[M+NH4]+	307.09110	185.8
[M+K]+	328.02044	177.6
[M+H-H2O]+	272.05454	157.0
[M+HCOO]-	334.05548	184.5
[M+CH3COO]-	348.07113	210.4
[M+Na-2H]-	310.03195	171.8
[M]+	289.05673	168.3
[M]-	289.05783	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe