CID 24729566

1000340-37-3

Structural Information

Molecular Formula

C₈H₅ClN₂O₂

SMILES

C1=CN=C2C(=C1Cl)C(=CN2)C(=O)O

InChI

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

InChIKey

CFASASVVIOZGNK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 196.00395 Da
Monoisotopic Mass: 1.5
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	135.5
[M+Na]+	218.99317	149.3
[M+NH4]+	214.03777	143.3
[M+K]+	234.96711	145.4
[M-H]-	194.99667	135.3
[M+Na-2H]-	216.97862	141.1
[M]+	196.00340	137.5
[M]-	196.00450	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe