CID 54758843

5-(trifluoromethyl)-1h-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C9H5F3N2O2
SMILES
C1=C2C=C(NC2=NC=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)5-1-4-2-6(8(15)16)14-7(4)13-3-5/h1-3H,(H,13,14)(H,15,16)
InChIKey
FBBGQODGGJJBTK-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

230.03032 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03760 142.6
[M+Na]+ 253.01954 153.9
[M-H]- 229.02304 139.1
[M+NH4]+ 248.06414 159.7
[M+K]+ 268.99348 149.2
[M+H-H2O]+ 213.02758 134.2
[M+HCOO]- 275.02852 158.4
[M+CH3COO]- 289.04417 183.0
[M+Na-2H]- 251.00499 147.9
[M]+ 230.02977 139.2
[M]- 230.03087 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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