CID 2737787

1-[1-(4-methylbenzenesulfonyl)-1h-pyrrol-3-yl]ethan-1-one

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)C

InChI

InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3

InChIKey

NDOSNRLQNYYVKV-UHFFFAOYSA-N

Compound name

1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 33
Patents: 263.0616 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]+	264.06888	157.7
[M+Na]+	286.05082	167.6
[M-H]-	262.05432	164.4
[M+NH4]+	281.09542	175.6
[M+K]+	302.02476	164.1
[M+H-H2O]+	246.05886	151.4
[M+HCOO]-	308.05980	175.6
[M+CH3COO]-	322.07545	192.4
[M+Na-2H]-	284.03627	159.1
[M]+	263.06105	162.1
[M]-	263.06215	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe