CID 10095251

5-(4-bz-1-piperazinyl)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hcl

Structural Information

Molecular Formula
C27H35N3O3
SMILES
CC(C)C(CCCN1CCN(CC1)C(=O)C2=CC=CC=C2)(C#N)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C27H35N3O3/c1-21(2)27(20-28,23-11-12-24(32-3)25(19-23)33-4)13-8-14-29-15-17-30(18-16-29)26(31)22-9-6-5-7-10-22/h5-7,9-12,19,21H,8,13-18H2,1-4H3
InChIKey
JHTFVXYZUHSBMX-UHFFFAOYSA-N
Compound name
5-(4-benzoylpiperazin-1-yl)-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.26785 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.27513 212.0
[M+Na]+ 472.25707 215.9
[M-H]- 448.26057 214.8
[M+NH4]+ 467.30167 216.1
[M+K]+ 488.23101 209.5
[M+H-H2O]+ 432.26511 193.9
[M+HCOO]- 494.26605 220.3
[M+CH3COO]- 508.28170 240.8
[M+Na-2H]- 470.24252 209.1
[M]+ 449.26730 206.5
[M]- 449.26840 206.5
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.