CID 3055647

P-toluenesulfonamide, n-(3-chloro-1-sec-butylacetonyl)-, (r*,r*)-(+-)-

Structural Information

Molecular Formula
C14H20ClNO3S
SMILES
CC[C@@H](C)[C@H](C(=O)CCl)NS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C14H20ClNO3S/c1-4-11(3)14(13(17)9-15)16-20(18,19)12-7-5-10(2)6-8-12/h5-8,11,14,16H,4,9H2,1-3H3/t11-,14-/m1/s1
InChIKey
CVSYUCJVNDYEQN-BXUZGUMPSA-N
Compound name
N-[(3R,4R)-1-chloro-4-methyl-2-oxohexan-3-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09252 169.5
[M+Na]+ 340.07446 175.5
[M-H]- 316.07796 173.0
[M+NH4]+ 335.11906 184.9
[M+K]+ 356.04840 171.1
[M+H-H2O]+ 300.08250 164.1
[M+HCOO]- 362.08344 180.2
[M+CH3COO]- 376.09909 206.3
[M+Na-2H]- 338.05991 169.1
[M]+ 317.08469 174.9
[M]- 317.08579 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.