CID 136218394

6-chloro-5-iodopyrimidin-4-ol

Structural Information

Molecular Formula

C₄H₂ClIN₂O

SMILES

C1=NC(=C(C(=O)N1)I)Cl

InChI

InChI=1S/C4H2ClIN2O/c5-3-2(6)4(9)8-1-7-3/h1H,(H,7,8,9)

InChIKey

FVUCFWQMHIUOHD-UHFFFAOYSA-N

Compound name

4-chloro-5-iodo-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.89005 Da
Monoisotopic Mass: 0.8
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]+	256.89733	126.0
[M+Na]+	278.87927	130.5
[M-H]-	254.88277	119.5
[M+NH4]+	273.92387	140.4
[M+K]+	294.85321	132.4
[M+H-H2O]+	238.88731	117.1
[M+HCOO]-	300.88825	139.0
[M+CH3COO]-	314.90390	178.4
[M+Na-2H]-	276.86472	122.5
[M]+	255.88950	124.1
[M]-	255.89060	124.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.