CID 3063695

1-(2,4-dimethoxybenzyl)-4-(4-fluorobenzhydryl)piperazine fumarate

Structural Information

Molecular Formula
C26H29FN2O2
SMILES
COC1=CC(=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C26H29FN2O2/c1-30-24-13-10-22(25(18-24)31-2)19-28-14-16-29(17-15-28)26(20-6-4-3-5-7-20)21-8-11-23(27)12-9-21/h3-13,18,26H,14-17,19H2,1-2H3
InChIKey
WDSAQYLPSLIFIY-UHFFFAOYSA-N
Compound name
1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

420.2213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22858 205.8
[M+Na]+ 443.21052 209.5
[M-H]- 419.21402 212.8
[M+NH4]+ 438.25512 211.7
[M+K]+ 459.18446 202.9
[M+H-H2O]+ 403.21856 191.4
[M+HCOO]- 465.21950 219.4
[M+CH3COO]- 479.23515 212.3
[M+Na-2H]- 441.19597 204.3
[M]+ 420.22075 202.5
[M]- 420.22185 202.5
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

patents stripe