CID 366954

Nsc636116

Structural Information

Molecular Formula

C₁₂H₁₇NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCO2

InChI

InChI=1S/C12H17NO3S/c1-10-5-7-11(8-6-10)17(14,15)13-12-4-2-3-9-16-12/h5-8,12-13H,2-4,9H2,1H3

InChIKey

UDTPRMPZDIISOH-UHFFFAOYSA-N

Compound name

4-methyl-N-(oxan-2-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 255.09291 Da
Monoisotopic Mass: 2.1
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]+	256.10019	154.5
[M+Na]+	278.08213	160.0
[M-H]-	254.08563	161.3
[M+NH4]+	273.12673	170.0
[M+K]+	294.05607	158.0
[M+H-H2O]+	238.09017	147.7
[M+HCOO]-	300.09111	169.9
[M+CH3COO]-	314.10676	191.9
[M+Na-2H]-	276.06758	159.4
[M]+	255.09236	153.5
[M]-	255.09346	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe