CID 464834

51144-95-7

Structural Information

Molecular Formula

C₁₀H₈N₂O₄S

SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N2C=CC=C2

InChI

InChI=1S/C10H8N2O4S/c13-12(14)9-5-1-2-6-10(9)17(15,16)11-7-3-4-8-11/h1-8H

InChIKey

YTQHREXERZGIKH-UHFFFAOYSA-N

Compound name

1-(2-nitrophenyl)sulfonylpyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 252.02048 Da
Monoisotopic Mass: 1.7
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]+	253.02776	152.3
[M+Na]+	275.00970	160.6
[M-H]-	251.01320	158.8
[M+NH4]+	270.05430	169.1
[M+K]+	290.98364	153.3
[M+H-H2O]+	235.01774	150.0
[M+HCOO]-	297.01868	172.6
[M+CH3COO]-	311.03433	181.4
[M+Na-2H]-	272.99515	159.0
[M]+	252.01993	152.8
[M]-	252.02103	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe