CID 61285

1907-65-9

Structural Information

Molecular Formula

C₁₁H₁₇NO₂S

SMILES

CCCCNS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3

InChIKey

RQUXYBHREKXNKT-UHFFFAOYSA-N

Compound name

N-butyl-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 481
Patents: 227.098 Da
Monoisotopic Mass: 2.5
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]+	228.10528	149.4
[M+Na]+	250.08722	156.9
[M-H]-	226.09072	153.2
[M+NH4]+	245.13182	168.0
[M+K]+	266.06116	153.4
[M+H-H2O]+	210.09526	143.3
[M+HCOO]-	272.09620	168.2
[M+CH3COO]-	286.11185	189.9
[M+Na-2H]-	248.07267	153.6
[M]+	227.09745	152.7
[M]-	227.09855	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe