CID 104678

54052-67-4

Structural Information

Molecular Formula

C₉H₁₄N₄O₃

SMILES

CC(C)CN1C(=C(C(=O)N(C1=O)C)N=O)N

InChI

InChI=1S/C9H14N4O3/c1-5(2)4-13-7(10)6(11-16)8(14)12(3)9(13)15/h5H,4,10H2,1-3H3

InChIKey

PXWGPZUKJUEITG-UHFFFAOYSA-N

Compound name

6-amino-3-methyl-1-(2-methylpropyl)-5-nitrosopyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.1066 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]+	227.113876	146.9
[M+Na]+	249.095818	158.1
[M-H]-	225.099324	150.4
[M+NH4]+	244.140423	163.3
[M+K]+	265.069758	156.6
[M+H-H2O]+	209.103860	139.4
[M+HCOO]-	271.104801	171.9
[M+CH3COO]-	285.120451	199.4
[M+Na-2H]-	247.081266	150.5
[M]+	226.10605142	150.7
[M]-	226.10714858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe