CID 42553027

885952-25-0

Structural Information

Molecular Formula
C18H16BrN3O
SMILES
C1=CC=C(C=C1)CNC2=NC=C(C(=N2)OCC3=CC=CC=C3)Br
InChI
InChI=1S/C18H16BrN3O/c19-16-12-21-18(20-11-14-7-3-1-4-8-14)22-17(16)23-13-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,20,21,22)
InChIKey
OWAQGZVVTHQXOM-UHFFFAOYSA-N
Compound name
N-benzyl-5-bromo-4-phenylmethoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

369.04767 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05495 176.1
[M+Na]+ 392.03689 185.4
[M-H]- 368.04039 184.9
[M+NH4]+ 387.08149 188.7
[M+K]+ 408.01083 172.3
[M+H-H2O]+ 352.04493 172.0
[M+HCOO]- 414.04587 196.3
[M+CH3COO]- 428.06152 188.0
[M+Na-2H]- 390.02234 184.4
[M]+ 369.04712 194.7
[M]- 369.04822 194.7
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

patents stripe