CID 600045

Ethyl 4,6-dichloropyridine-3-carboxylate

Structural Information

Molecular Formula
C8H7Cl2NO2
SMILES
CCOC(=O)C1=CN=C(C=C1Cl)Cl
InChI
InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
InChIKey
AAUBVINEXCCXOK-UHFFFAOYSA-N
Compound name
ethyl 4,6-dichloropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1049
Patents

218.98538 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.992656 138.3
[M+Na]+ 241.974598 149.1
[M-H]- 217.978104 140.5
[M+NH4]+ 237.019203 157.1
[M+K]+ 257.948538 144.9
[M+H-H2O]+ 201.982640 133.6
[M+HCOO]- 263.983581 151.9
[M+CH3COO]- 277.999231 185.1
[M+Na-2H]- 239.960046 143.4
[M]+ 218.98483142 143.4
[M]- 218.98592858 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe