CID 11138747

N-(p-toluenesulfonyl)-3-pyrroline

Structural Information

Molecular Formula

C₁₁H₁₃NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC=CC2

InChI

InChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-7H,8-9H2,1H3

InChIKey

UNYMIBRUQCUASP-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 185
Patents: 223.0667 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]+	224.07398	148.2
[M+Na]+	246.05592	157.4
[M-H]-	222.05942	154.3
[M+NH4]+	241.10052	167.6
[M+K]+	262.02986	154.1
[M+H-H2O]+	206.06396	142.0
[M+HCOO]-	268.06490	166.0
[M+CH3COO]-	282.08055	183.6
[M+Na-2H]-	244.04137	151.1
[M]+	223.06615	149.9
[M]-	223.06725	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe