CID 105513380

Methyl 8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate

Structural Information

Molecular Formula
C12H12F3NO2
SMILES
COC(=O)C1CNCC2=C1C=CC=C2C(F)(F)F
InChI
InChI=1S/C12H12F3NO2/c1-18-11(17)9-6-16-5-8-7(9)3-2-4-10(8)12(13,14)15/h2-4,9,16H,5-6H2,1H3
InChIKey
KIUXEUXCTXRKMW-UHFFFAOYSA-N
Compound name
methyl 8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.082 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08928 158.2
[M+Na]+ 282.07122 166.4
[M+NH4]+ 277.11582 163.1
[M+K]+ 298.04516 161.7
[M-H]- 258.07472 154.2
[M+Na-2H]- 280.05667 160.1
[M]+ 259.08145 157.8
[M]- 259.08255 157.8
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.