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 154.7
[M+Na]+ 282.07122 162.3
[M-H]- 258.07472 152.2
[M+NH4]+ 277.11582 170.6
[M+K]+ 298.04516 158.3
[M+H-H2O]+ 242.07926 145.8
[M+HCOO]- 304.08020 167.2
[M+CH3COO]- 318.09585 192.2
[M+Na-2H]- 280.05667 158.4
[M]+ 259.08145 148.4
[M]- 259.08255 148.4
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.