CID 2822937

Oprea1_126054

Structural Information

Molecular Formula

C₇H₁₁N₃O

SMILES

CC1=C(N=C(N(C1=O)C)N)C

InChI

InChI=1S/C7H11N3O/c1-4-5(2)9-7(8)10(3)6(4)11/h1-3H3,(H2,8,9)

InChIKey

LFEKYWCIYUZCHO-UHFFFAOYSA-N

Compound name

2-amino-3,5,6-trimethylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 153.09021 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]+	154.097486	130.6
[M+Na]+	176.079428	142.2
[M-H]-	152.082934	132.5
[M+NH4]+	171.124033	149.7
[M+K]+	192.053368	139.9
[M+H-H2O]+	136.087470	124.1
[M+HCOO]-	198.088411	154.0
[M+CH3COO]-	212.104061	180.7
[M+Na-2H]-	174.064876	136.2
[M]+	153.08966142	131.3
[M]-	153.09075858	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe