CID 3068313

2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)-3-(n-benzylpiperazino)-2-propanol oxalate

Structural Information

Molecular Formula
C23H26Cl2N4O
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC(CN3C=CN=C3)(C4=C(C=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C23H26Cl2N4O/c24-20-6-7-21(22(25)14-20)23(30,17-29-9-8-26-18-29)16-28-12-10-27(11-13-28)15-19-4-2-1-3-5-19/h1-9,14,18,30H,10-13,15-17H2
InChIKey
JDQNZOXJWFSCJM-UHFFFAOYSA-N
Compound name
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.14838 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15566 206.6
[M+Na]+ 467.13760 211.8
[M-H]- 443.14110 210.5
[M+NH4]+ 462.18220 211.6
[M+K]+ 483.11154 202.7
[M+H-H2O]+ 427.14564 193.2
[M+HCOO]- 489.14658 208.3
[M+CH3COO]- 503.16223 212.0
[M+Na-2H]- 465.12305 205.3
[M]+ 444.14783 205.2
[M]- 444.14893 205.2
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.