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

0
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

literature stripe

Patent stripe

patents stripe