CID 129318615

N-(3-chloro-benzyl) econazole chloride

Structural Information

Molecular Formula
C25H21Cl4N2O
SMILES
C1=CC(=CC=C1C[N+]2=CN(C=C2)CC(C3=C(C=C(C=C3)Cl)Cl)OCC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C25H21Cl4N2O/c26-20-5-1-18(2-6-20)14-30-11-12-31(17-30)15-25(23-10-9-22(28)13-24(23)29)32-16-19-3-7-21(27)8-4-19/h1-13,17,25H,14-16H2/q+1
InChIKey
OKEXFBIJQOQKDM-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.0408 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.04808 219.8
[M+Na]+ 528.03002 239.9
[M+NH4]+ 523.07462 228.7
[M+K]+ 544.00396 229.2
[M-H]- 504.03352 227.7
[M+Na-2H]- 526.01547 230.1
[M]+ 505.04025 226.7
[M]- 505.04135 226.7
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.