CID 6320994

Chembl323589

Structural Information

Molecular Formula

C₈H₁₂IN₃O₃

SMILES

C(CCO)CNC1=C(C(=O)NC(=O)N1)I

InChI

InChI=1S/C8H12IN3O3/c9-5-6(10-3-1-2-4-13)11-8(15)12-7(5)14/h13H,1-4H2,(H3,10,11,12,14,15)

InChIKey

KTSFFBMSUDCHPV-UHFFFAOYSA-N

Compound name

6-(4-hydroxybutylamino)-5-iodo-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 324.99234 Da
Monoisotopic Mass: -0.1
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]+	325.99962	158.8
[M+Na]+	347.98156	160.1
[M-H]-	323.98506	149.6
[M+NH4]+	343.02616	168.0
[M+K]+	363.95550	161.4
[M+H-H2O]+	307.98960	148.1
[M+HCOO]-	369.99054	173.1
[M+CH3COO]-	384.00619	190.8
[M+Na-2H]-	345.96701	151.2
[M]+	324.99179	154.5
[M]-	324.99289	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.