CID 5353432

Bay 11-7085

Structural Information

Molecular Formula

C₁₃H₁₅NO₂S

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N

InChI

InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

InChIKey

VHKZGNPOHPFPER-ONNFQVAWSA-N

Compound name

(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 161
References: 972
Patents: 249.08235 Da
Monoisotopic Mass: 2.7
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]+	250.08963	155.1
[M+Na]+	272.07157	165.6
[M+NH4]+	267.11617	158.8
[M+K]+	288.04551	155.7
[M-H]-	248.07507	148.2
[M+Na-2H]-	270.05702	157.7
[M]+	249.08180	154.3
[M]-	249.08290	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe