CID 50990519

5-bromo-1h-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=C2C=C(NC2=NC=C1Br)C(=O)O
InChI
InChI=1S/C8H5BrN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
InChIKey
WVRNTDOWZRUIKE-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

239.95345 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96073 140.5
[M+Na]+ 262.94267 154.3
[M-H]- 238.94617 143.7
[M+NH4]+ 257.98727 160.9
[M+K]+ 278.91661 142.4
[M+H-H2O]+ 222.95071 140.6
[M+HCOO]- 284.95165 159.2
[M+CH3COO]- 298.96730 182.6
[M+Na-2H]- 260.92812 148.2
[M]+ 239.95290 159.3
[M]- 239.95400 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe