CID 11485425

(3r)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C14H19FN2O2S2
SMILES
C1CSCCN1S(=O)(=O)C2=CC3=C(C[C@@H](NC3)CF)C=C2
InChI
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKey
SBUKSNPHYWXCDG-CYBMUJFWSA-N
Compound name
4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

330.0872 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09448 169.4
[M+Na]+ 353.07642 174.8
[M-H]- 329.07992 169.5
[M+NH4]+ 348.12102 181.2
[M+K]+ 369.05036 168.1
[M+H-H2O]+ 313.08446 161.5
[M+HCOO]- 375.08540 170.6
[M+CH3COO]- 389.10105 176.9
[M+Na-2H]- 351.06187 170.6
[M]+ 330.08665 163.8
[M]- 330.08775 163.8
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