CID 131602668

2091743-12-1

Structural Information

Molecular Formula

C₅H₂ClIN₂O₂

SMILES

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

InChI

InChI=1S/C5H2ClIN2O2/c6-3-2(7)1-8-4(9-3)5(10)11/h1H,(H,10,11)

InChIKey

RXSMPIBPKVUJAS-UHFFFAOYSA-N

Compound name

4-chloro-5-iodopyrimidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.88495 Da
Monoisotopic Mass: 1.7
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]+	284.89223	133.7
[M+Na]+	306.87417	137.5
[M-H]-	282.87767	127.3
[M+NH4]+	301.91877	146.9
[M+K]+	322.84811	140.1
[M+H-H2O]+	266.88221	124.6
[M+HCOO]-	328.88315	145.7
[M+CH3COO]-	342.89880	183.9
[M+Na-2H]-	304.85962	128.6
[M]+	283.88440	133.0
[M]-	283.88550	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.