CID 346961

Methyl 6-chloro-5-nitronicotinate

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
COC(=O)C1=CC(=C(N=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
InChIKey
BRPREIDVQXJOJH-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-nitropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

552
Patents

215.99379 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00107 138.4
[M+Na]+ 238.98301 147.6
[M-H]- 214.98651 141.2
[M+NH4]+ 234.02761 155.8
[M+K]+ 254.95695 141.6
[M+H-H2O]+ 198.99105 137.6
[M+HCOO]- 260.99199 158.6
[M+CH3COO]- 275.00764 178.5
[M+Na-2H]- 236.96846 145.8
[M]+ 215.99324 141.0
[M]- 215.99434 141.0
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