CID 115497

1-(4-(alpha-(p-chlorophenyl)benzyloxy)butyl)-4-(2-pyrimidyl)piperazine oxalate

Structural Information

Molecular Formula
C25H29ClN4O
SMILES
C1CN(CCN1CCCCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CC=N4
InChI
InChI=1S/C25H29ClN4O/c26-23-11-9-22(10-12-23)24(21-7-2-1-3-8-21)31-20-5-4-15-29-16-18-30(19-17-29)25-27-13-6-14-28-25/h1-3,6-14,24H,4-5,15-20H2
InChIKey
QJINFYIOCRGTSY-UHFFFAOYSA-N
Compound name
2-[4-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.203 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21028 206.5
[M+Na]+ 459.19222 209.4
[M-H]- 435.19572 210.9
[M+NH4]+ 454.23682 209.3
[M+K]+ 475.16616 200.8
[M+H-H2O]+ 419.20026 191.1
[M+HCOO]- 481.20120 213.8
[M+CH3COO]- 495.21685 211.5
[M+Na-2H]- 457.17767 207.5
[M]+ 436.20245 204.7
[M]- 436.20355 204.7
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.