CID 555681

1-(phenylsulfonyl)-2-pyrrolecarboxaldehyde

Structural Information

Molecular Formula

C₁₁H₉NO₃S

SMILES

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

InChI

InChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H

InChIKey

XZMIDORMXBMWTQ-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)pyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 235.03032 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]+	236.037596	149.8
[M+Na]+	258.019538	160.1
[M-H]-	234.023044	156.3
[M+NH4]+	253.064143	168.6
[M+K]+	273.993478	156.5
[M+H-H2O]+	218.027580	143.4
[M+HCOO]-	280.028521	169.4
[M+CH3COO]-	294.044171	184.5
[M+Na-2H]-	256.004986	153.7
[M]+	235.02977142	153.6
[M]-	235.03086858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe