CID 200367

Benzilic acid, 2-(4-methyl-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CN1CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H26N2O3/c1-22-12-14-23(15-13-22)16-17-26-20(24)21(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,25H,12-17H2,1H3
InChIKey
OPDUXCHFMYABLL-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

354.19434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 186.8
[M+Na]+ 377.18356 189.0
[M-H]- 353.18706 190.7
[M+NH4]+ 372.22816 194.9
[M+K]+ 393.15750 184.4
[M+H-H2O]+ 337.19160 175.9
[M+HCOO]- 399.19254 199.6
[M+CH3COO]- 413.20819 209.8
[M+Na-2H]- 375.16901 189.3
[M]+ 354.19379 183.0
[M]- 354.19489 183.0
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.