CID 169835

36898-42-7

Structural Information

Molecular Formula

C₁₀H₆ClNO₄S

SMILES

C1=CC(=CC=C1N2C(=O)C=CC2=O)S(=O)(=O)Cl

InChI

InChI=1S/C10H6ClNO4S/c11-17(15,16)8-3-1-7(2-4-8)12-9(13)5-6-10(12)14/h1-6H

InChIKey

COLZNHMZLVPQFK-UHFFFAOYSA-N

Compound name

4-(2,5-dioxopyrrol-1-yl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 270.9706 Da
Monoisotopic Mass: 1.1
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]+	271.97788	154.6
[M+Na]+	293.95982	166.6
[M-H]-	269.96332	161.6
[M+NH4]+	289.00442	173.1
[M+K]+	309.93376	161.8
[M+H-H2O]+	253.96786	149.5
[M+HCOO]-	315.96880	168.7
[M+CH3COO]-	329.98445	189.2
[M+Na-2H]-	291.94527	156.7
[M]+	270.97005	160.0
[M]-	270.97115	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe