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

0
Patents

340.2151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 184.9
[M+Na]+ 363.20432 187.9
[M-H]- 339.20782 190.1
[M+NH4]+ 358.24892 194.6
[M+K]+ 379.17826 183.4
[M+H-H2O]+ 323.21236 173.2
[M+HCOO]- 385.21330 200.4
[M+CH3COO]- 399.22895 212.3
[M+Na-2H]- 361.18977 186.0
[M]+ 340.21455 183.1
[M]- 340.21565 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