CID 53399575

1167056-92-9

Structural Information

Molecular Formula

C₈H₅ClN₂O₂

SMILES

C1=CNC2=C1C(=CC(=N2)Cl)C(=O)O

InChI

InChI=1S/C8H5ClN2O2/c9-6-3-5(8(12)13)4-1-2-10-7(4)11-6/h1-3H,(H,10,11)(H,12,13)

InChIKey

WNHYMQCWBLAACO-UHFFFAOYSA-N

Compound name

6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 196.00395 Da
Monoisotopic Mass: 1.8
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]+	197.01123	135.3
[M+Na]+	218.99317	147.2
[M-H]-	194.99667	135.6
[M+NH4]+	214.03777	154.7
[M+K]+	234.96711	141.9
[M+H-H2O]+	179.00121	129.8
[M+HCOO]-	241.00215	151.7
[M+CH3COO]-	255.01780	148.8
[M+Na-2H]-	216.97862	141.6
[M]+	196.00340	137.4
[M]-	196.00450	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe