CID 216756

1-piperazinepropanol, 4-((2-(phenylmethyl)phenyl)methyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C21H28N2O
SMILES
C1CN(CCN1CCCO)CC2=CC=CC=C2CC3=CC=CC=C3
InChI
InChI=1S/C21H28N2O/c24-16-6-11-22-12-14-23(15-13-22)18-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19/h1-5,7-10,24H,6,11-18H2
InChIKey
JNQKMNFVIYJSJM-UHFFFAOYSA-N
Compound name
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.22015 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.22743 181.8
[M+Na]+ 347.20937 184.8
[M-H]- 323.21287 185.5
[M+NH4]+ 342.25397 191.6
[M+K]+ 363.18331 178.3
[M+H-H2O]+ 307.21741 170.5
[M+HCOO]- 369.21835 196.7
[M+CH3COO]- 383.23400 189.5
[M+Na-2H]- 345.19482 183.6
[M]+ 324.21960 177.4
[M]- 324.22070 177.4
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.