CID 439647

402-71-1

Structural Information

Molecular Formula
C17H18ClNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKey
MQUQNUAYKLCRME-INIZCTEOSA-N
Compound name
N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

555
References

9725
Patents

351.06958 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07686 178.3
[M+Na]+ 374.05880 184.7
[M-H]- 350.06230 184.8
[M+NH4]+ 369.10340 191.9
[M+K]+ 390.03274 178.8
[M+H-H2O]+ 334.06684 171.5
[M+HCOO]- 396.06778 190.6
[M+CH3COO]- 410.08343 210.2
[M+Na-2H]- 372.04425 180.2
[M]+ 351.06903 183.0
[M]- 351.07013 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe