CID 44630459

82651-72-7

Structural Information

Molecular Formula

C₁₄H₁₁NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2C#N

InChI

InChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2

InChIKey

MDVRSLRSVHAHNX-UHFFFAOYSA-N

Compound name

2-(benzenesulfonylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 257.05106 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]+	258.05834	155.0
[M+Na]+	280.04028	168.4
[M+NH4]+	275.08488	160.1
[M+K]+	296.01422	156.6
[M-H]-	256.04378	151.4
[M+Na-2H]-	278.02573	161.3
[M]+	257.05051	155.7
[M]-	257.05161	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe