CID 44137686

1165910-22-4

Structural Information

Molecular Formula
C14H12F6N2O
SMILES
C1C[C@@H](N(C1)C2=CC(=C(C=C2)C#N)C(F)(F)F)[C@H](C(F)(F)F)O
InChI
InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1
InChIKey
OPSIVAKKLQRWKC-VXGBXAGGSA-N
Compound name
4-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

229
Patents

338.0854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09268 166.2
[M+Na]+ 361.07462 175.1
[M-H]- 337.07812 161.8
[M+NH4]+ 356.11922 177.6
[M+K]+ 377.04856 169.6
[M+H-H2O]+ 321.08266 148.5
[M+HCOO]- 383.08360 173.0
[M+CH3COO]- 397.09925 215.9
[M+Na-2H]- 359.06007 164.6
[M]+ 338.08485 151.0
[M]- 338.08595 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe