CID 15058925

117113-95-8

Structural Information

Molecular Formula

C₅H₄BrClN₂O

SMILES

CN1C=NC(=C(C1=O)Br)Cl

InChI

InChI=1S/C5H4BrClN2O/c1-9-2-8-4(7)3(6)5(9)10/h2H,1H3

InChIKey

XMHSPMGZLBXATO-UHFFFAOYSA-N

Compound name

5-bromo-6-chloro-3-methylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 221.91956 Da
Monoisotopic Mass: 1.2
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]+	222.92684	127.2
[M+Na]+	244.90878	143.2
[M-H]-	220.91228	132.0
[M+NH4]+	239.95338	148.3
[M+K]+	260.88272	131.0
[M+H-H2O]+	204.91682	127.8
[M+HCOO]-	266.91776	144.1
[M+CH3COO]-	280.93341	183.6
[M+Na-2H]-	242.89423	136.5
[M]+	221.91901	148.8
[M]-	221.92011	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe