CID 3054944

1-(beta-(4-(p-chlorphenylthio)-butoxy)-2,4-dichlorphenaethyl)-imidazol-nitrat [german]

Structural Information

Molecular Formula
C21H21Cl3N2OS
SMILES
C1=CC(=CC=C1SCCCCOC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C21H21Cl3N2OS/c22-16-3-6-18(7-4-16)28-12-2-1-11-27-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24/h3-10,13,15,21H,1-2,11-12,14H2
InChIKey
JSJXLWFCKBCQQT-UHFFFAOYSA-N
Compound name
1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.044 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05128 200.8
[M+Na]+ 477.03322 209.1
[M-H]- 453.03672 205.9
[M+NH4]+ 472.07782 210.9
[M+K]+ 493.00716 200.7
[M+H-H2O]+ 437.04126 192.0
[M+HCOO]- 499.04220 201.5
[M+CH3COO]- 513.05785 208.6
[M+Na-2H]- 475.01867 196.7
[M]+ 454.04345 208.8
[M]- 454.04455 208.8
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.