CID 66545117

Ethyl 2-nitro-3-{1h-pyrrolo[2,3-b]pyridin-3-yl}propanoate

Structural Information

Molecular Formula
C12H13N3O4
SMILES
CCOC(=O)C(CC1=CNC2=C1C=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O4/c1-2-19-12(16)10(15(17)18)6-8-7-14-11-9(8)4-3-5-13-11/h3-5,7,10H,2,6H2,1H3,(H,13,14)
InChIKey
CJIAGIZSWBOUQY-UHFFFAOYSA-N
Compound name
ethyl 2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 154.5
[M+Na]+ 286.07982 165.8
[M+NH4]+ 281.12442 160.3
[M+K]+ 302.05376 165.9
[M-H]- 262.08332 154.8
[M+Na-2H]- 284.06527 158.4
[M]+ 263.09005 155.7
[M]- 263.09115 155.7
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

No patent data available for this compound.