CID 3007620

107659-48-3

Structural Information

Molecular Formula
C17H14Cl2FN3O2
SMILES
C1=CC(=CC=C1[C@@H]([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O)F
InChI
InChI=1S/C17H14Cl2FN3O2/c18-12-3-6-14(15(19)7-12)17(25,8-23-10-21-9-22-23)16(24)11-1-4-13(20)5-2-11/h1-7,9-10,16,24-25H,8H2/t16-,17-/m0/s1
InChIKey
UALIIGYAUNFWEZ-IRXDYDNUSA-N
Compound name
(1S,2R)-2-(2,4-dichlorophenyl)-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

381.0447 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05198 181.6
[M+Na]+ 404.03392 190.6
[M-H]- 380.03742 183.4
[M+NH4]+ 399.07852 190.8
[M+K]+ 420.00786 182.7
[M+H-H2O]+ 364.04196 171.5
[M+HCOO]- 426.04290 186.9
[M+CH3COO]- 440.05855 190.1
[M+Na-2H]- 402.01937 182.8
[M]+ 381.04415 182.9
[M]- 381.04525 182.9
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.