CID 3007668

107659-86-9

Structural Information

Molecular Formula
C18H14Cl2FN3O2
SMILES
C1O[C@@H]([C@@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)F
InChI
InChI=1S/C18H14Cl2FN3O2/c19-13-3-6-15(16(20)7-13)18(8-24-10-22-9-23-24)17(25-11-26-18)12-1-4-14(21)5-2-12/h1-7,9-10,17H,8,11H2/t17-,18-/m1/s1
InChIKey
IYNBKLYQSXFWSV-QZTJIDSGSA-N
Compound name
1-[[(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.0447 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05198 186.8
[M+Na]+ 416.03392 197.5
[M-H]- 392.03742 195.2
[M+NH4]+ 411.07852 197.7
[M+K]+ 432.00786 192.4
[M+H-H2O]+ 376.04196 175.6
[M+HCOO]- 438.04290 194.4
[M+CH3COO]- 452.05855 196.9
[M+Na-2H]- 414.01937 185.8
[M]+ 393.04415 190.4
[M]- 393.04525 190.4
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.