CID 24729428

1000341-67-2

Structural Information

Molecular Formula

C₈H₅ClN₂O₂

SMILES

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

InChI

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

InChIKey

RMSBIZUSTXPPBW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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]+	197.011226	135.3
[M+Na]+	218.993168	147.2
[M-H]-	194.996674	135.6
[M+NH4]+	214.037773	154.7
[M+K]+	234.967108	141.9
[M+H-H2O]+	179.001210	129.8
[M+HCOO]-	241.002151	151.7
[M+CH3COO]-	255.017801	148.8
[M+Na-2H]-	216.978616	141.6
[M]+	196.00340142	137.4
[M]-	196.00449858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe