CID 42553055

742058-39-5

Structural Information

Molecular Formula

C₁₁H₉BrN₂O

SMILES

C1=CC=C(C=C1)COC2=NC=C(C=N2)Br

InChI

InChI=1S/C11H9BrN2O/c12-10-6-13-11(14-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2

InChIKey

RDGZEALFIOPSCC-UHFFFAOYSA-N

Compound name

5-bromo-2-phenylmethoxypyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 263.98984 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.99712	146.5
[M+Na]+	286.97906	158.2
[M-H]-	262.98256	153.2
[M+NH4]+	282.02366	164.1
[M+K]+	302.95300	146.9
[M+H-H2O]+	246.98710	144.9
[M+HCOO]-	308.98804	167.1
[M+CH3COO]-	323.00369	161.1
[M+Na-2H]-	284.96451	156.6
[M]+	263.98929	166.1
[M]-	263.99039	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe