CID 3007641

1,3-dioxolan-2-one, 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-4-(1h-1,2,4-triazol-1-ylmethyl)-, (4s,5r)-

Structural Information

Molecular Formula
C18H12Cl3N3O3
SMILES
C1=CC(=CC=C1[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C18H12Cl3N3O3/c19-12-3-1-11(2-4-12)16-18(27-17(25)26-16,8-24-10-22-9-23-24)14-6-5-13(20)7-15(14)21/h1-7,9-10,16H,8H2/t16-,18-/m1/s1
InChIKey
YRFHIEKXDRILPA-SJLPKXTDSA-N
Compound name
(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-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

422.99442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.00170 193.5
[M+Na]+ 445.98364 204.6
[M-H]- 421.98714 202.1
[M+NH4]+ 441.02824 203.2
[M+K]+ 461.95758 199.8
[M+H-H2O]+ 405.99168 183.3
[M+HCOO]- 467.99262 196.7
[M+CH3COO]- 482.00827 202.9
[M+Na-2H]- 443.96909 191.3
[M]+ 422.99387 198.9
[M]- 422.99497 198.9
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.