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]+ 264.097876 156.0
[M+Na]+ 286.079818 162.6
[M-H]- 262.083324 157.0
[M+NH4]+ 281.124423 170.9
[M+K]+ 302.053758 156.0
[M+H-H2O]+ 246.087860 152.9
[M+HCOO]- 308.088801 177.2
[M+CH3COO]- 322.104451 186.6
[M+Na-2H]- 284.065266 162.7
[M]+ 263.09005142 156.7
[M]- 263.09114858 156.7
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.