CID 3058895

Brn 4690702

Structural Information

Molecular Formula

C₁₂H₉NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)C#N

InChI

InChI=1S/C12H9NO3S/c1-9-2-5-11(6-3-9)17(14,15)12-7-4-10(8-13)16-12/h2-7H,1H3

InChIKey

MNTSMTCDKVHWBG-UHFFFAOYSA-N

Compound name

5-(4-methylphenyl)sulfonylfuran-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.03032 Da
Monoisotopic Mass: 2.5
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]+	248.03760	150.0
[M+Na]+	270.01954	162.2
[M+NH4]+	265.06414	154.5
[M+K]+	285.99348	153.8
[M-H]-	246.02304	146.3
[M+Na-2H]-	268.00499	154.1
[M]+	247.02977	150.3
[M]-	247.03087	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.