CID 4296455

1-(phenylsulfonyl)-2-pyrrolecarbonitrile

Structural Information

Molecular Formula

C₁₁H₈N₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2C#N

InChI

InChI=1S/C11H8N2O2S/c12-9-10-5-4-8-13(10)16(14,15)11-6-2-1-3-7-11/h1-8H

InChIKey

XXJCLUNFWADISV-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)pyrrole-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 232.03065 Da
Monoisotopic Mass: 1.9
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]+	233.037926	160.0
[M+Na]+	255.019868	172.1
[M-H]-	231.023374	165.4
[M+NH4]+	250.064473	176.9
[M+K]+	270.993808	167.4
[M+H-H2O]+	215.027910	146.5
[M+HCOO]-	277.028851	175.3
[M+CH3COO]-	291.044501	196.3
[M+Na-2H]-	253.005316	162.6
[M]+	232.03010142	157.3
[M]-	232.03119858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe