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

4
Patents

324.18378 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.191056 179.8
[M+Na]+ 347.172998 183.6
[M-H]- 323.176504 185.3
[M+NH4]+ 342.217603 190.1
[M+K]+ 363.146938 178.8
[M+H-H2O]+ 307.181040 168.4
[M+HCOO]- 369.181981 195.9
[M+CH3COO]- 383.197631 208.0
[M+Na-2H]- 345.158446 181.4
[M]+ 324.18323142 176.9
[M]- 324.18432858 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