CID 113736

1-(4-(3,4-dimethylphenyl)piperazinyl)-3-(p-cymen-3-yloxy)-2-propanol dihydrochloride

Structural Information

Molecular Formula
C25H36N2O2
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)C)C)O
InChI
InChI=1S/C25H36N2O2/c1-18(2)24-9-6-19(3)14-25(24)29-17-23(28)16-26-10-12-27(13-11-26)22-8-7-20(4)21(5)15-22/h6-9,14-15,18,23,28H,10-13,16-17H2,1-5H3
InChIKey
SOLUCBIVRXTCCP-UHFFFAOYSA-N
Compound name
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.27768 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.28496 202.6
[M+Na]+ 419.26690 205.9
[M-H]- 395.27040 207.1
[M+NH4]+ 414.31150 210.2
[M+K]+ 435.24084 200.6
[M+H-H2O]+ 379.27494 191.6
[M+HCOO]- 441.27588 214.3
[M+CH3COO]- 455.29153 226.2
[M+Na-2H]- 417.25235 198.0
[M]+ 396.27713 201.2
[M]- 396.27823 201.2
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.