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]+ 330.10038 174.3
[M+Na]+ 352.08232 181.3
[M-H]- 328.08582 177.5
[M+NH4]+ 347.12692 184.6
[M+K]+ 368.05626 174.6
[M+H-H2O]+ 312.09036 164.6
[M+HCOO]- 374.09130 185.7
[M+CH3COO]- 388.10695 183.5
[M+Na-2H]- 350.06777 178.2
[M]+ 329.09255 174.5
[M]- 329.09365 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.