CID 59826896

4-methanesulfonylthiophene-3-carbonitrile

Structural Information

Molecular Formula

C₆H₅NO₂S₂

SMILES

CS(=O)(=O)C1=CSC=C1C#N

InChI

InChI=1S/C6H5NO2S2/c1-11(8,9)6-4-10-3-5(6)2-7/h3-4H,1H3

InChIKey

KZFYRZNEKFADRL-UHFFFAOYSA-N

Compound name

4-methylsulfonylthiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 186.97617 Da
Monoisotopic Mass: 0.6
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]+	187.98345	149.7
[M+Na]+	209.96539	162.5
[M-H]-	185.96889	154.9
[M+NH4]+	205.00999	170.2
[M+K]+	225.93933	159.6
[M+H-H2O]+	169.97343	138.7
[M+HCOO]-	231.97437	161.1
[M+CH3COO]-	245.99002	188.9
[M+Na-2H]-	207.95084	150.7
[M]+	186.97562	148.5
[M]-	186.97672	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe