CID 11792215

136888-77-2

Structural Information

Molecular Formula
C12H12Cl2N2O6
SMILES
CCOC(=O)C(C1=C(C=C(C(=N1)Cl)[N+](=O)[O-])Cl)C(=O)OCC
InChI
InChI=1S/C12H12Cl2N2O6/c1-3-21-11(17)8(12(18)22-4-2)9-6(13)5-7(16(19)20)10(14)15-9/h5,8H,3-4H2,1-2H3
InChIKey
HCNFCDJVZJGAHR-UHFFFAOYSA-N
Compound name
diethyl 2-(3,6-dichloro-5-nitropyridin-2-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

350.00723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.01451 168.6
[M+Na]+ 372.99645 176.0
[M-H]- 348.99995 170.5
[M+NH4]+ 368.04105 180.9
[M+K]+ 388.97039 169.4
[M+H-H2O]+ 333.00449 168.2
[M+HCOO]- 395.00543 180.9
[M+CH3COO]- 409.02108 203.1
[M+Na-2H]- 370.98190 170.4
[M]+ 350.00668 175.3
[M]- 350.00778 175.3
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