CID 85969475

2094851-04-2

Structural Information

Molecular Formula
C12H13F3N2O
SMILES
C1C(NCC2=CC=CC=C21)CNC(=O)C(F)(F)F
InChI
InChI=1S/C12H13F3N2O/c13-12(14,15)11(18)17-7-10-5-8-3-1-2-4-9(8)6-16-10/h1-4,10,16H,5-7H2,(H,17,18)
InChIKey
CVSQONQMGJVBQI-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.098 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10528 154.7
[M+Na]+ 281.08722 160.5
[M-H]- 257.09072 151.7
[M+NH4]+ 276.13182 170.0
[M+K]+ 297.06116 155.9
[M+H-H2O]+ 241.09526 145.3
[M+HCOO]- 303.09620 168.0
[M+CH3COO]- 317.11185 193.8
[M+Na-2H]- 279.07267 159.5
[M]+ 258.09745 145.9
[M]- 258.09855 145.9
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