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 172.3
[M+Na]+ 340.07446 181.6
[M+NH4]+ 335.11906 178.4
[M+K]+ 356.04840 175.1
[M-H]- 316.07796 172.3
[M+Na-2H]- 338.05991 175.7
[M]+ 317.08469 174.1
[M]- 317.08579 174.1
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.