CID 42553064

885952-22-7

Structural Information

Molecular Formula
C16H18BrN3O
SMILES
C1CCN(CC1)C2=NC=C(C(=N2)OCC3=CC=CC=C3)Br
InChI
InChI=1S/C16H18BrN3O/c17-14-11-18-16(20-9-5-2-6-10-20)19-15(14)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2
InChIKey
DCCSRNYMWDTVER-UHFFFAOYSA-N
Compound name
5-bromo-4-phenylmethoxy-2-piperidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.06332 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07060 172.4
[M+Na]+ 370.05254 180.6
[M-H]- 346.05604 179.3
[M+NH4]+ 365.09714 184.8
[M+K]+ 386.02648 168.6
[M+H-H2O]+ 330.06058 168.5
[M+HCOO]- 392.06152 187.1
[M+CH3COO]- 406.07717 183.4
[M+Na-2H]- 368.03799 178.3
[M]+ 347.06277 187.7
[M]- 347.06387 187.7
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.