CID 3061515

1-(3-(2-methoxyphenoxy)-3-phenylpropyl)-4-methylpiperazine dihydrochloride hemihydrate

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CN1CCN(CC1)CCC(C2=CC=CC=C2)OC3=CC=CC=C3OC
InChI
InChI=1S/C21H28N2O2/c1-22-14-16-23(17-15-22)13-12-19(18-8-4-3-5-9-18)25-21-11-7-6-10-20(21)24-2/h3-11,19H,12-17H2,1-2H3
InChIKey
MREYFPGYOROXSX-UHFFFAOYSA-N
Compound name
1-[3-(2-methoxyphenoxy)-3-phenylpropyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.2151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.222376 184.9
[M+Na]+ 363.204318 187.9
[M-H]- 339.207824 190.1
[M+NH4]+ 358.248923 194.6
[M+K]+ 379.178258 183.4
[M+H-H2O]+ 323.212360 173.2
[M+HCOO]- 385.213301 200.4
[M+CH3COO]- 399.228951 212.3
[M+Na-2H]- 361.189766 186.0
[M]+ 340.21455142 183.1
[M]- 340.21564858 183.1
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