CID 11349402

(3r)-3-(fluoromethyl)-n-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

Structural Information

Molecular Formula
C13H16F4N2O2S
SMILES
C1[C@@H](NCC2=C1C=CC(=C2)S(=O)(=O)NCCC(F)(F)F)CF
InChI
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKey
BBUDQLKRZPRPFD-LLVKDONJSA-N
Compound name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

340.08685 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09413 170.3
[M+Na]+ 363.07607 177.1
[M-H]- 339.07957 165.9
[M+NH4]+ 358.12067 182.9
[M+K]+ 379.05001 171.0
[M+H-H2O]+ 323.08411 160.4
[M+HCOO]- 385.08505 176.9
[M+CH3COO]- 399.10070 206.2
[M+Na-2H]- 361.06152 173.3
[M]+ 340.08630 164.4
[M]- 340.08740 164.4
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