CID 49762299

5-(4-bromobenzoyl)pyrimidine

Structural Information

Molecular Formula

C₁₁H₇BrN₂O

SMILES

C1=CC(=CC=C1C(=O)C2=CN=CN=C2)Br

InChI

InChI=1S/C11H7BrN2O/c12-10-3-1-8(2-4-10)11(15)9-5-13-7-14-6-9/h1-7H

InChIKey

NZJSYWPDXWYIMG-UHFFFAOYSA-N

Compound name

(4-bromophenyl)-pyrimidin-5-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 261.97418 Da
Monoisotopic Mass: 2.2
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]+	262.98146	145.5
[M+Na]+	284.96340	157.2
[M-H]-	260.96690	152.3
[M+NH4]+	280.00800	163.0
[M+K]+	300.93734	145.8
[M+H-H2O]+	244.97144	144.0
[M+HCOO]-	306.97238	165.4
[M+CH3COO]-	320.98803	160.0
[M+Na-2H]-	282.94885	154.6
[M]+	261.97363	163.9
[M]-	261.97473	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe