CID 46856477

5-chloro-1h-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Structural Information

Molecular Formula
C8H5ClN2O
SMILES
C1=C(C=NC2=C1C(=CN2)C=O)Cl
InChI
InChI=1S/C8H5ClN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
InChIKey
NKTDCYOZPANZSE-UHFFFAOYSA-N
Compound name
5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

180.00903 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01631 131.9
[M+Na]+ 202.99825 147.1
[M+NH4]+ 198.04285 140.8
[M+K]+ 218.97219 141.5
[M-H]- 179.00175 132.9
[M+Na-2H]- 200.98370 139.0
[M]+ 180.00848 134.6
[M]- 180.00958 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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