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

924
Patents

249.08235 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 167.3
[M+Na]+ 272.07157 177.6
[M-H]- 248.07507 171.4
[M+NH4]+ 267.11617 183.7
[M+K]+ 288.04551 173.7
[M+H-H2O]+ 232.07961 155.4
[M+HCOO]- 294.08055 180.1
[M+CH3COO]- 308.09620 201.7
[M+Na-2H]- 270.05702 169.9
[M]+ 249.08180 165.2
[M]- 249.08290 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe