CID 3007623

107659-51-8

Structural Information

Molecular Formula
C17H15F2N3O2
SMILES
C1=CC(=CC=C1[C@@H]([C@](CN2C=NC=N2)(C3=CC=C(C=C3)F)O)O)F
InChI
InChI=1S/C17H15F2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,16,23-24H,9H2/t16-,17-/m0/s1
InChIKey
HEEFHYAIIXLPFX-IRXDYDNUSA-N
Compound name
(1S,2R)-1,2-bis(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.11322 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12050 174.0
[M+Na]+ 354.10244 181.3
[M-H]- 330.10594 175.0
[M+NH4]+ 349.14704 183.5
[M+K]+ 370.07638 175.2
[M+H-H2O]+ 314.11048 162.6
[M+HCOO]- 376.11142 188.0
[M+CH3COO]- 390.12707 202.9
[M+Na-2H]- 352.08789 176.5
[M]+ 331.11267 170.5
[M]- 331.11377 170.5
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

No patent data available for this compound.