CID 51290

Benzoic acid, 4-amino-2-chloro-, 4-benzoyl-1-methyl-4-piperidinyl ester, conjugate monoacid

Structural Information

Molecular Formula
C20H21ClN2O3
SMILES
CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl
InChI
InChI=1S/C20H21ClN2O3/c1-23-11-9-20(10-12-23,18(24)14-5-3-2-4-6-14)26-19(25)16-8-7-15(22)13-17(16)21/h2-8,13H,9-12,22H2,1H3
InChIKey
JSGYSAYTCMWPQV-UHFFFAOYSA-N
Compound name
(4-benzoyl-1-methylpiperidin-4-yl) 4-amino-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.12408 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13136 187.0
[M+Na]+ 395.11330 192.6
[M-H]- 371.11680 194.2
[M+NH4]+ 390.15790 199.3
[M+K]+ 411.08724 187.4
[M+H-H2O]+ 355.12134 178.0
[M+HCOO]- 417.12228 199.9
[M+CH3COO]- 431.13793 216.4
[M+Na-2H]- 393.09875 187.2
[M]+ 372.12353 185.6
[M]- 372.12463 185.6
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.