CID 198998

3605-02-5

Structural Information

Molecular Formula
C21H22N4
SMILES
C1CN(CCN1C2=NC=CC=N2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N4/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)24-14-16-25(17-15-24)21-22-12-7-13-23-21/h1-13,20H,14-17H2
InChIKey
VDADREBHJMMWAG-UHFFFAOYSA-N
Compound name
2-(4-benzhydrylpiperazin-1-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.18445 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19173 181.2
[M+Na]+ 353.17367 184.6
[M-H]- 329.17717 186.3
[M+NH4]+ 348.21827 187.3
[M+K]+ 369.14761 177.2
[M+H-H2O]+ 313.18171 166.9
[M+HCOO]- 375.18265 194.4
[M+CH3COO]- 389.19830 188.2
[M+Na-2H]- 351.15912 185.5
[M]+ 330.18390 174.2
[M]- 330.18500 174.2
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.