CID 45121070

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

Structural Information

Molecular Formula
C8H5ClN2O2
SMILES
C1=CC(=NC2=C1C(=CN2)C(=O)O)Cl
InChI
InChI=1S/C8H5ClN2O2/c9-6-2-1-4-5(8(12)13)3-10-7(4)11-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
NPXFUIWZQKUEQK-UHFFFAOYSA-N
Compound name
6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

196.00395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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