CID 86639619

3,4-diethyl 2-chloropyridine-3,4-dicarboxylate

Structural Information

Molecular Formula
C11H12ClNO4
SMILES
CCOC(=O)C1=C(C(=NC=C1)Cl)C(=O)OCC
InChI
InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKey
VMMVYANEBFPIHV-UHFFFAOYSA-N
Compound name
diethyl 2-chloropyridine-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

257.04547 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05275 151.0
[M+Na]+ 280.03469 160.2
[M-H]- 256.03819 153.7
[M+NH4]+ 275.07929 167.8
[M+K]+ 296.00863 157.8
[M+H-H2O]+ 240.04273 145.0
[M+HCOO]- 302.04367 168.5
[M+CH3COO]- 316.05932 192.8
[M+Na-2H]- 278.02014 154.3
[M]+ 257.04492 158.0
[M]- 257.04602 158.0
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

patents stripe