CID 16791255

[4-(1-pyrrolidinylsulfonyl)phenyl]methanamine

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂S

SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CN

InChI

InChI=1S/C11H16N2O2S/c12-9-10-3-5-11(6-4-10)16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2

InChIKey

NITKDGDSVDJQFD-UHFFFAOYSA-N

Compound name

(4-pyrrolidin-1-ylsulfonylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 240.09325 Da
Monoisotopic Mass: 0.4
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]+	241.100526	153.2
[M+Na]+	263.082468	160.3
[M-H]-	239.085974	158.1
[M+NH4]+	258.127073	171.1
[M+K]+	279.056408	156.6
[M+H-H2O]+	223.090510	146.5
[M+HCOO]-	285.091451	169.8
[M+CH3COO]-	299.107101	188.2
[M+Na-2H]-	261.067916	154.9
[M]+	240.09270142	151.7
[M]-	240.09379858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe