CID 135480615

58331-07-0

Structural Information

Molecular Formula

C₆H₈BrN₃O

SMILES

CCC1=C(C(=O)NC(=N1)N)Br

InChI

InChI=1S/C6H8BrN3O/c1-2-3-4(7)5(11)10-6(8)9-3/h2H2,1H3,(H3,8,9,10,11)

InChIKey

QGEPNHPGBOCLSU-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-ethyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 216.98508 Da
Monoisotopic Mass: 0.4
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]+	217.99236	134.1
[M+Na]+	239.97430	147.4
[M-H]-	215.97780	136.9
[M+NH4]+	235.01890	153.1
[M+K]+	255.94824	135.0
[M+H-H2O]+	199.98234	133.2
[M+HCOO]-	261.98328	153.9
[M+CH3COO]-	275.99893	184.4
[M+Na-2H]-	237.95975	141.6
[M]+	216.98453	150.8
[M]-	216.98563	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe