CID 86811223

Ethyl 6-methyl-5-nitronicotinate

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CCOC(=O)C1=CC(=C(N=C1)C)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-3-15-9(12)7-4-8(11(13)14)6(2)10-5-7/h4-5H,3H2,1-2H3
InChIKey
WQJCHEKAIFDWTN-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-5-nitropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

210.06406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.9
[M+Na]+ 233.05328 149.9
[M-H]- 209.05678 144.8
[M+NH4]+ 228.09788 158.8
[M+K]+ 249.02722 145.0
[M+H-H2O]+ 193.06132 139.8
[M+HCOO]- 255.06226 166.0
[M+CH3COO]- 269.07791 180.7
[M+Na-2H]- 231.03873 148.8
[M]+ 210.06351 143.3
[M]- 210.06461 143.3
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