CID 45588386

1136962-00-9

Structural Information

Molecular Formula

C₆H₃Cl₂IN₂O₂

SMILES

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

InChI

InChI=1S/C6H3Cl2IN2O2/c1-13-5(12)3-2(9)4(7)11-6(8)10-3/h1H3

InChIKey

KECMJPAEJITPMB-UHFFFAOYSA-N

Compound name

methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 331.86163 Da
Monoisotopic Mass: 3.0
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]+	332.86891	138.6
[M+Na]+	354.85085	143.6
[M-H]-	330.85435	133.1
[M+NH4]+	349.89545	151.4
[M+K]+	370.82479	145.6
[M+H-H2O]+	314.85889	129.9
[M+HCOO]-	376.85983	147.0
[M+CH3COO]-	390.87548	194.0
[M+Na-2H]-	352.83630	132.7
[M]+	331.86108	141.2
[M]-	331.86218	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe