CID 3007643

107659-69-8

Structural Information

Molecular Formula
C18H12Cl2FN3O3
SMILES
C1=CC(=CC=C1[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)F
InChI
InChI=1S/C18H12Cl2FN3O3/c19-12-3-6-14(15(20)7-12)18(8-24-10-22-9-23-24)16(26-17(25)27-18)11-1-4-13(21)5-2-11/h1-7,9-10,16H,8H2/t16-,18-/m1/s1
InChIKey
XZDCQRVDGXVXAX-SJLPKXTDSA-N
Compound name
(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.024 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03128 189.0
[M+Na]+ 430.01322 200.7
[M-H]- 406.01672 198.0
[M+NH4]+ 425.05782 199.4
[M+K]+ 445.98716 195.7
[M+H-H2O]+ 390.02126 178.3
[M+HCOO]- 452.02220 197.0
[M+CH3COO]- 466.03785 199.3
[M+Na-2H]- 427.99867 187.6
[M]+ 407.02345 193.7
[M]- 407.02455 193.7
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.