CID 122164455

Ethyl 4-chloro-5-iodopyrimidine-2-carboxylate

Structural Information

Molecular Formula
C7H6ClIN2O2
SMILES
CCOC(=O)C1=NC=C(C(=N1)Cl)I
InChI
InChI=1S/C7H6ClIN2O2/c1-2-13-7(12)6-10-3-4(9)5(8)11-6/h3H,2H2,1H3
InChIKey
QUAPDPAOEQXMRF-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-5-iodopyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.91626 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.92354 141.9
[M+Na]+ 334.90548 145.4
[M-H]- 310.90898 136.4
[M+NH4]+ 329.95008 154.7
[M+K]+ 350.87942 148.4
[M+H-H2O]+ 294.91352 132.1
[M+HCOO]- 356.91446 154.7
[M+CH3COO]- 370.93011 191.3
[M+Na-2H]- 332.89093 136.3
[M]+ 311.91571 143.6
[M]- 311.91681 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.