CID 514876

83642-27-7

Structural Information

Molecular Formula

C₁₄H₁₁NO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H11NO3S/c1-19(16,17)14-8-6-13(7-9-14)18-12-4-2-11(10-15)3-5-12/h2-9H,1H3

InChIKey

AMBZZIOOUCCXPP-UHFFFAOYSA-N

Compound name

4-(4-methylsulfonylphenoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 273.04596 Da
Monoisotopic Mass: 2.4
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]+	274.05324	170.1
[M+Na]+	296.03518	181.7
[M-H]-	272.03868	176.7
[M+NH4]+	291.07978	185.2
[M+K]+	312.00912	176.6
[M+H-H2O]+	256.04322	156.8
[M+HCOO]-	318.04416	185.2
[M+CH3COO]-	332.05981	205.1
[M+Na-2H]-	294.02063	173.2
[M]+	273.04541	168.7
[M]-	273.04651	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe