CID 42553047

885952-21-6

Structural Information

Molecular Formula
C15H16BrN3O
SMILES
C1CCN(C1)C2=NC=C(C(=N2)OCC3=CC=CC=C3)Br
InChI
InChI=1S/C15H16BrN3O/c16-13-10-17-15(19-8-4-5-9-19)18-14(13)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2
InChIKey
ZPBDALDYEJGXNL-UHFFFAOYSA-N
Compound name
5-bromo-4-phenylmethoxy-2-pyrrolidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04767 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05495 168.5
[M+Na]+ 356.03689 178.4
[M-H]- 332.04039 176.4
[M+NH4]+ 351.08149 183.5
[M+K]+ 372.01083 166.8
[M+H-H2O]+ 316.04493 165.4
[M+HCOO]- 378.04587 185.9
[M+CH3COO]- 392.06152 180.9
[M+Na-2H]- 354.02234 173.1
[M]+ 333.04712 185.7
[M]- 333.04822 185.7
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.