CID 688331

(s)-(-)-n-[1-(hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)CO
InChI
InChI=1S/C16H19NO3S/c1-13-7-9-16(10-8-13)21(19,20)17-15(12-18)11-14-5-3-2-4-6-14/h2-10,15,17-18H,11-12H2,1H3/t15-/m0/s1
InChIKey
QSUGRMCPSKTJTP-HNNXBMFYSA-N
Compound name
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

305.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.115826 169.2
[M+Na]+ 328.097768 174.9
[M-H]- 304.101274 174.2
[M+NH4]+ 323.142373 183.2
[M+K]+ 344.071708 170.0
[M+H-H2O]+ 288.105810 161.7
[M+HCOO]- 350.106751 185.6
[M+CH3COO]- 364.122401 201.1
[M+Na-2H]- 326.083216 172.5
[M]+ 305.10800142 170.7
[M]- 305.10909858 170.7
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