CID 3072786

Benzoic acid, 2-((4-(phenylmethyl)-1-piperazinyl)methyl)-, methyl ester

Structural Information

Molecular Formula
C20H24N2O2
SMILES
COC(=O)C1=CC=CC=C1CN2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C20H24N2O2/c1-24-20(23)19-10-6-5-9-18(19)16-22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKey
MYPGWNLQXWVQBW-UHFFFAOYSA-N
Compound name
methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.18378 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19106 179.8
[M+Na]+ 347.17300 183.6
[M-H]- 323.17650 185.3
[M+NH4]+ 342.21760 190.1
[M+K]+ 363.14694 178.8
[M+H-H2O]+ 307.18104 168.4
[M+HCOO]- 369.18198 195.9
[M+CH3COO]- 383.19763 208.0
[M+Na-2H]- 345.15845 181.4
[M]+ 324.18323 176.9
[M]- 324.18433 176.9
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