CID 53412874

1190314-66-9

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CNC2=C(C1=O)C(=CN2)C=O
InChI
InChI=1S/C8H6N2O2/c11-4-5-3-10-8-7(5)6(12)1-2-9-8/h1-4H,(H2,9,10,12)
InChIKey
OCFFEPKNSVAYCL-UHFFFAOYSA-N
Compound name
4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

162.04292 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 128.7
[M+Na]+ 185.032138 140.5
[M-H]- 161.035644 129.1
[M+NH4]+ 180.076743 148.7
[M+K]+ 201.006078 135.8
[M+H-H2O]+ 145.040180 122.7
[M+HCOO]- 207.041121 150.9
[M+CH3COO]- 221.056771 142.8
[M+Na-2H]- 183.017586 136.7
[M]+ 162.04237142 128.9
[M]- 162.04346858 128.9
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