CID 827251

131028-34-7

Structural Information

Molecular Formula
C21H26N2O2
SMILES
COC(=O)C1=CC=CC(=C1)CCN2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C21H26N2O2/c1-25-21(24)20-9-5-8-18(16-20)10-11-22-12-14-23(15-13-22)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3
InChIKey
QSMCUEYNVUETBH-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20671 184.2
[M+Na]+ 361.18865 187.5
[M-H]- 337.19215 189.5
[M+NH4]+ 356.23325 193.9
[M+K]+ 377.16259 182.5
[M+H-H2O]+ 321.19669 172.6
[M+HCOO]- 383.19763 199.9
[M+CH3COO]- 397.21328 210.9
[M+Na-2H]- 359.17410 185.3
[M]+ 338.19888 181.7
[M]- 338.19998 181.7
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.