CID 6482157

(1r,2r)-2-(4-fluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-1-(2,2,2-trifluoroethoxy)propan-2-ol

Structural Information

Molecular Formula
C15H14F4N6O2
SMILES
C1=CC(=CC=C1[C@@](CN2C=NC=N2)([C@H](N3C=NC=N3)OCC(F)(F)F)O)F
InChI
InChI=1S/C15H14F4N6O2/c16-12-3-1-11(2-4-12)14(26,5-24-9-20-7-22-24)13(25-10-21-8-23-25)27-6-15(17,18)19/h1-4,7-10,13,26H,5-6H2/t13-,14+/m1/s1
InChIKey
GACAPMPUJYYXLK-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(4-fluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-1-(2,2,2-trifluoroethoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.11145 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11873 179.4
[M+Na]+ 409.10067 188.0
[M-H]- 385.10417 176.8
[M+NH4]+ 404.14527 185.1
[M+K]+ 425.07461 182.8
[M+H-H2O]+ 369.10871 165.3
[M+HCOO]- 431.10965 189.9
[M+CH3COO]- 445.12530 211.9
[M+Na-2H]- 407.08612 182.3
[M]+ 386.11090 177.6
[M]- 386.11200 177.6
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

No patent data available for this compound.