CID 3063697

1-(2,4-dimethoxybenzyl)-4-(bis(4-fluorophenyl)methyl)piperazine dihydrochloride dihydrate

Structural Information

Molecular Formula
C26H28F2N2O2
SMILES
COC1=CC(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C26H28F2N2O2/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20/h3-12,17,26H,13-16,18H2,1-2H3
InChIKey
PJUZBDMSGGPWMS-UHFFFAOYSA-N
Compound name
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

438.21188 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.21916 209.9
[M+Na]+ 461.20110 214.6
[M-H]- 437.20460 215.9
[M+NH4]+ 456.24570 215.4
[M+K]+ 477.17504 207.6
[M+H-H2O]+ 421.20914 194.6
[M+HCOO]- 483.21008 222.4
[M+CH3COO]- 497.22573 216.2
[M+Na-2H]- 459.18655 207.0
[M]+ 438.21133 206.1
[M]- 438.21243 206.1
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