CID 89992679

1579517-61-5

Structural Information

Molecular Formula
C15H18F3NO3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC(=C2)O)C(F)(F)F
InChI
InChI=1S/C15H18F3NO3/c1-14(2,3)22-13(21)19-5-4-9-6-10(20)7-12(11(9)8-19)15(16,17)18/h6-7,20H,4-5,8H2,1-3H3
InChIKey
XTYQMHBUVWLTOJ-UHFFFAOYSA-N
Compound name
tert-butyl 6-hydroxy-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

317.12387 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13115 171.7
[M+Na]+ 340.11309 179.3
[M-H]- 316.11659 169.5
[M+NH4]+ 335.15769 185.7
[M+K]+ 356.08703 176.0
[M+H-H2O]+ 300.12113 163.1
[M+HCOO]- 362.12207 181.8
[M+CH3COO]- 376.13772 203.7
[M+Na-2H]- 338.09854 174.4
[M]+ 317.12332 167.6
[M]- 317.12442 167.6
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

patents stripe