CID 81166

1-propanesulfonanilide

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CCCS(=O)(=O)NC1=CC=CC=C1

InChI

InChI=1S/C9H13NO2S/c1-2-8-13(11,12)10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

InChIKey

PQNCGXPHRHYJJP-UHFFFAOYSA-N

Compound name

N-phenylpropane-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 206
Patents: 199.0667 Da
Monoisotopic Mass: 1.8
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]+	200.073976	141.0
[M+Na]+	222.055918	148.5
[M-H]-	198.059424	144.7
[M+NH4]+	217.100523	160.4
[M+K]+	238.029858	145.5
[M+H-H2O]+	182.063960	135.0
[M+HCOO]-	244.064901	160.5
[M+CH3COO]-	258.080551	182.7
[M+Na-2H]-	220.041366	146.8
[M]+	199.06615142	143.2
[M]-	199.06724858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe