CID 137698978

1868105-64-9

Structural Information

Molecular Formula
C15H17F4NO5S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC(=C2)OS(=O)(=O)C(F)(F)F)F
InChI
InChI=1S/C15H17F4NO5S/c1-14(2,3)24-13(21)20-5-4-9-6-10(7-12(16)11(9)8-20)25-26(22,23)15(17,18)19/h6-7H,4-5,8H2,1-3H3
InChIKey
MOOHGLGAKCDROI-UHFFFAOYSA-N
Compound name
tert-butyl 8-fluoro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07635 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08363 184.5
[M+Na]+ 422.06557 192.2
[M-H]- 398.06907 182.1
[M+NH4]+ 417.11017 195.8
[M+K]+ 438.03951 189.3
[M+H-H2O]+ 382.07361 175.0
[M+HCOO]- 444.07455 189.2
[M+CH3COO]- 458.09020 215.8
[M+Na-2H]- 420.05102 187.0
[M]+ 399.07580 184.4
[M]- 399.07690 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.