CID 84758

15018-59-4

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CC1=C(C(=O)N(C(=O)N1C)C)Br

InChI

InChI=1S/C7H9BrN2O2/c1-4-5(8)6(11)10(3)7(12)9(4)2/h1-3H3

InChIKey

RJNYZLOAGXCCHJ-UHFFFAOYSA-N

Compound name

5-bromo-1,3,6-trimethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 97
Patents: 231.98474 Da
Monoisotopic Mass: -0.2
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]+	232.992016	132.0
[M+Na]+	254.973958	148.2
[M-H]-	230.977464	137.4
[M+NH4]+	250.018563	152.4
[M+K]+	270.947898	137.3
[M+H-H2O]+	214.982000	131.9
[M+HCOO]-	276.982941	153.0
[M+CH3COO]-	290.998591	189.2
[M+Na-2H]-	252.959406	139.3
[M]+	231.98419142	154.1
[M]-	231.98528858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe