CID 3007692

107680-10-4

Structural Information

Molecular Formula
C18H16Cl2FN3O2
SMILES
C[C@](C1=CC=C(C=C1)F)([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O
InChI
InChI=1S/C18H16Cl2FN3O2/c1-17(25,12-2-5-14(21)6-3-12)18(26,9-24-11-22-10-23-24)15-7-4-13(19)8-16(15)20/h2-8,10-11,25-26H,9H2,1H3/t17-,18-/m0/s1
InChIKey
VHXNDSDIDKXEFR-ROUUACIJSA-N
Compound name
(2R,3S)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.06036 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06764 188.4
[M+Na]+ 418.04958 197.6
[M-H]- 394.05308 190.3
[M+NH4]+ 413.09418 197.2
[M+K]+ 434.02352 189.5
[M+H-H2O]+ 378.05762 178.4
[M+HCOO]- 440.05856 192.6
[M+CH3COO]- 454.07421 211.8
[M+Na-2H]- 416.03503 191.0
[M]+ 395.05981 190.0
[M]- 395.06091 190.0
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.