CID 36467

33422-50-3

Structural Information

Molecular Formula
C20H20BrNO3
SMILES
CN1CCC(C(C1)OC(=O)C2=CC=CC=C2Br)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H20BrNO3/c1-22-12-11-16(19(23)14-7-3-2-4-8-14)18(13-22)25-20(24)15-9-5-6-10-17(15)21/h2-10,16,18H,11-13H2,1H3
InChIKey
KLJLTGVZCWFNPG-UHFFFAOYSA-N
Compound name
(4-benzoyl-1-methylpiperidin-3-yl) 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06265 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06993 187.1
[M+Na]+ 424.05187 194.1
[M-H]- 400.05537 196.6
[M+NH4]+ 419.09647 199.7
[M+K]+ 440.02581 182.8
[M+H-H2O]+ 384.05991 184.0
[M+HCOO]- 446.06085 201.7
[M+CH3COO]- 460.07650 216.7
[M+Na-2H]- 422.03732 187.9
[M]+ 401.06210 203.1
[M]- 401.06320 203.1
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.