CID 3044596

4-(1-naphthalenyl)-1-piperazinepropanoic acid methyl ester maleate

Structural Information

Molecular Formula
C18H22N2O2
SMILES
COC(=O)CCN1CCN(CC1)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C18H22N2O2/c1-22-18(21)9-10-19-11-13-20(14-12-19)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-14H2,1H3
InChIKey
BWDLVBGGHXANPJ-UHFFFAOYSA-N
Compound name
methyl 3-(4-naphthalen-1-ylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16812 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 172.1
[M+Na]+ 321.15734 176.9
[M-H]- 297.16084 175.5
[M+NH4]+ 316.20194 184.9
[M+K]+ 337.13128 172.5
[M+H-H2O]+ 281.16538 161.8
[M+HCOO]- 343.16632 187.3
[M+CH3COO]- 357.18197 203.8
[M+Na-2H]- 319.14279 175.5
[M]+ 298.16757 170.0
[M]- 298.16867 170.0
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.