CID 3007671

107679-87-8

Structural Information

Molecular Formula
C18H15ClFN3O2
SMILES
C1O[C@@H]([C@@](O1)(CN2C=NC=N2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H15ClFN3O2/c19-15-5-1-13(2-6-15)17-18(25-12-24-17,9-23-11-21-10-22-23)14-3-7-16(20)8-4-14/h1-8,10-11,17H,9,12H2/t17-,18-/m1/s1
InChIKey
HKROUGKIQUJGPD-QZTJIDSGSA-N
Compound name
1-[[(4S,5R)-5-(4-chlorophenyl)-4-(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

359.08368 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09096 179.5
[M+Na]+ 382.07290 189.3
[M-H]- 358.07640 188.6
[M+NH4]+ 377.11750 191.1
[M+K]+ 398.04684 185.1
[M+H-H2O]+ 342.08094 168.4
[M+HCOO]- 404.08188 192.5
[M+CH3COO]- 418.09753 190.3
[M+Na-2H]- 380.05835 180.2
[M]+ 359.08313 181.6
[M]- 359.08423 181.6
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.