CID 16789404

848813-81-0

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂S

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CN

InChI

InChI=1S/C12H18N2O2S/c13-10-11-5-4-6-12(9-11)17(15,16)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10,13H2

InChIKey

CHDVLTXVOJUOJL-UHFFFAOYSA-N

Compound name

(3-piperidin-1-ylsulfonylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 254.1089 Da
Monoisotopic Mass: 0.8
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]+	255.116176	156.2
[M+Na]+	277.098118	161.7
[M-H]-	253.101624	160.3
[M+NH4]+	272.142723	171.4
[M+K]+	293.072058	157.6
[M+H-H2O]+	237.106160	148.7
[M+HCOO]-	299.107101	170.2
[M+CH3COO]-	313.122751	191.7
[M+Na-2H]-	275.083566	159.0
[M]+	254.10835142	152.7
[M]-	254.10944858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe