CID 3061547

1h-imidazole, 1-(3-(2,4-dichlorophenyl)-3-hexyloxiranyl)-, cis-, ethanedioate

Structural Information

Molecular Formula
C17H20Cl2N2O
SMILES
CCCCCC[C@]1([C@@H](O1)N2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H20Cl2N2O/c1-2-3-4-5-8-17(14-7-6-13(18)11-15(14)19)16(22-17)21-10-9-20-12-21/h6-7,9-12,16H,2-5,8H2,1H3/t16-,17-/m1/s1
InChIKey
OAAMKESZATZWOM-IAGOWNOFSA-N
Compound name
1-[(2R,3R)-3-(2,4-dichlorophenyl)-3-hexyloxiran-2-yl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09528 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10256 175.4
[M+Na]+ 361.08450 186.1
[M-H]- 337.08800 182.2
[M+NH4]+ 356.12910 185.4
[M+K]+ 377.05844 180.4
[M+H-H2O]+ 321.09254 167.1
[M+HCOO]- 383.09348 186.4
[M+CH3COO]- 397.10913 185.9
[M+Na-2H]- 359.06995 177.3
[M]+ 338.09473 183.9
[M]- 338.09583 183.9
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.