CID 2301

1424-48-2

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C=CC#N

InChI

InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3

InChIKey

DOEWDSDBFRHVAP-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 763
References: 3327
Patents: 207.0354 Da
Monoisotopic Mass: 1.4
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]+	208.042676	151.9
[M+Na]+	230.024618	163.2
[M-H]-	206.028124	156.3
[M+NH4]+	225.069223	169.8
[M+K]+	245.998558	159.3
[M+H-H2O]+	190.032660	140.1
[M+HCOO]-	252.033601	167.0
[M+CH3COO]-	266.049251	193.8
[M+Na-2H]-	228.010066	155.3
[M]+	207.03485142	149.5
[M]-	207.03594858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe