CID 3007625

107659-53-0

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
C1=CC=C(C=C1)[C@@](CN2C=NC=N2)([C@H](C3=CC=CC=C3Cl)O)O
InChI
InChI=1S/C17H16ClN3O2/c18-15-9-5-4-8-14(15)16(22)17(23,10-21-12-19-11-20-21)13-6-2-1-3-7-13/h1-9,11-12,16,22-23H,10H2/t16-,17-/m0/s1
InChIKey
ACPLCGSGIGQMOO-IRXDYDNUSA-N
Compound name
(1S,2R)-1-(2-chlorophenyl)-2-phenyl-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

329.0931 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 174.3
[M+Na]+ 352.082318 181.3
[M-H]- 328.085824 177.5
[M+NH4]+ 347.126923 184.6
[M+K]+ 368.056258 174.6
[M+H-H2O]+ 312.090360 164.6
[M+HCOO]- 374.091301 185.7
[M+CH3COO]- 388.106951 183.5
[M+Na-2H]- 350.067766 178.2
[M]+ 329.09255142 174.5
[M]- 329.09364858 174.5
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.