CID 3007630

107659-59-6

Structural Information

Molecular Formula
C17H15ClFN3O2
SMILES
C1=CC(=CC=C1[C@@H]([C@](CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)O)F
InChI
InChI=1S/C17H15ClFN3O2/c18-14-5-3-13(4-6-14)17(24,9-22-11-20-10-21-22)16(23)12-1-7-15(19)8-2-12/h1-8,10-11,16,23-24H,9H2/t16-,17-/m0/s1
InChIKey
ADQIGZIBPUXWSY-IRXDYDNUSA-N
Compound name
(1S,2R)-2-(4-chlorophenyl)-1-(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

347.08368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09096 176.8
[M+Na]+ 370.07290 184.7
[M-H]- 346.07640 179.0
[M+NH4]+ 365.11750 186.6
[M+K]+ 386.04684 177.6
[M+H-H2O]+ 330.08094 166.4
[M+HCOO]- 392.08188 187.2
[M+CH3COO]- 406.09753 185.8
[M+Na-2H]- 368.05835 179.4
[M]+ 347.08313 176.5
[M]- 347.08423 176.5
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.