CID 555792

81453-98-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CC(=O)C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3

InChIKey

HTMLKRFQINMFRA-UHFFFAOYSA-N

Compound name

1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 54
Patents: 249.04596 Da
Monoisotopic Mass: 1.6
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]+	250.053236	154.0
[M+Na]+	272.035178	163.5
[M-H]-	248.038684	160.4
[M+NH4]+	267.079783	172.2
[M+K]+	288.009118	160.2
[M+H-H2O]+	232.043220	147.6
[M+HCOO]-	294.044161	172.2
[M+CH3COO]-	308.059811	188.3
[M+Na-2H]-	270.020626	156.5
[M]+	249.04541142	157.6
[M]-	249.04650858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe