CID 9549217

(3r)-n-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

Structural Information

Molecular Formula
C16H17ClN2O3S
SMILES
C1[C@@H](NCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)Cl)CO
InChI
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChIKey
YTBGBMPLINFTBQ-OAHLLOKOSA-N
Compound name
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

352.06485 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07213 175.3
[M+Na]+ 375.05407 182.7
[M-H]- 351.05757 178.5
[M+NH4]+ 370.09867 187.6
[M+K]+ 391.02801 175.2
[M+H-H2O]+ 335.06211 168.9
[M+HCOO]- 397.06305 182.5
[M+CH3COO]- 411.07870 205.4
[M+Na-2H]- 373.03952 179.8
[M]+ 352.06430 175.4
[M]- 352.06540 175.4
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