CID 1068900

1-((1,3-diphenyl-1h-pyrazol-4-yl)carbonyl)-4-(phenylmethyl)piperazine monohydrochloride

Structural Information

Molecular Formula
C27H26N4O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-27(30-18-16-29(17-19-30)20-22-10-4-1-5-11-22)25-21-31(24-14-8-3-9-15-24)28-26(25)23-12-6-2-7-13-23/h1-15,21H,16-20H2
InChIKey
BCXXWMWAYGZWPE-UHFFFAOYSA-N
Compound name
(4-benzylpiperazin-1-yl)-(1,3-diphenylpyrazol-4-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.21066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21794 204.7
[M+Na]+ 445.19988 208.4
[M-H]- 421.20338 213.6
[M+NH4]+ 440.24448 208.8
[M+K]+ 461.17382 199.9
[M+H-H2O]+ 405.20792 189.6
[M+HCOO]- 467.20886 218.2
[M+CH3COO]- 481.22451 210.8
[M+Na-2H]- 443.18533 203.1
[M]+ 422.21011 199.2
[M]- 422.21121 199.2
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

patents stripe