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: 5
Patents: 162.04292 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.05020	130.1
[M+Na]+	185.03214	143.5
[M+NH4]+	180.07674	137.4
[M+K]+	201.00608	139.5
[M-H]-	161.03564	129.8
[M+Na-2H]-	183.01759	135.8
[M]+	162.04237	131.7
[M]-	162.04347	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe