CID 135449728

Nsc341890

Structural Information

Molecular Formula

C₇H₁₀IN₃O

SMILES

CCCC1=C(C(=O)NC(=N1)N)I

InChI

InChI=1S/C7H10IN3O/c1-2-3-4-5(8)6(12)11-7(9)10-4/h2-3H2,1H3,(H3,9,10,11,12)

InChIKey

RGURAHSIPOAYBW-UHFFFAOYSA-N

Compound name

2-amino-5-iodo-4-propyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 278.98685 Da
Monoisotopic Mass: 0.5
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]+	279.99413	145.8
[M+Na]+	301.97607	148.4
[M-H]-	277.97957	138.9
[M+NH4]+	297.02067	158.1
[M+K]+	317.95001	150.8
[M+H-H2O]+	261.98411	135.4
[M+HCOO]-	323.98505	162.3
[M+CH3COO]-	338.00070	188.5
[M+Na-2H]-	299.96152	138.9
[M]+	278.98630	141.8
[M]-	278.98740	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe