CID 53412679

1190316-06-3

Structural Information

Molecular Formula

C₉H₆N₂O₃

SMILES

C1=C(C=NC2=C1NC=C2C=O)C(=O)O

InChI

InChI=1S/C9H6N2O3/c12-4-6-3-10-7-1-5(9(13)14)2-11-8(6)7/h1-4,10H,(H,13,14)

InChIKey

ZDUDEJITPSMUBY-UHFFFAOYSA-N

Compound name

3-formyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 190.03784 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]+	191.04512	137.5
[M+Na]+	213.02706	149.8
[M+NH4]+	208.07166	143.9
[M+K]+	229.00100	147.0
[M-H]-	189.03056	136.4
[M+Na-2H]-	211.01251	142.1
[M]+	190.03729	138.6
[M]-	190.03839	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe