CID 66545195

Ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)-1h-pyrrolo[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C13H14F3N3O2
SMILES
CCOC(=O)C1=C(C2=C(C=C(N=C2N1C)C)C(F)(F)F)N
InChI
InChI=1S/C13H14F3N3O2/c1-4-21-12(20)10-9(17)8-7(13(14,15)16)5-6(2)18-11(8)19(10)3/h5H,4,17H2,1-3H3
InChIKey
MGTGNZHATGTMIS-UHFFFAOYSA-N
Compound name
ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.111096 165.7
[M+Na]+ 324.093038 177.9
[M-H]- 300.096544 165.0
[M+NH4]+ 319.137643 181.7
[M+K]+ 340.066978 173.7
[M+H-H2O]+ 284.101080 156.6
[M+HCOO]- 346.102021 183.5
[M+CH3COO]- 360.117671 207.4
[M+Na-2H]- 322.078486 167.2
[M]+ 301.10327142 166.7
[M]- 301.10436858 166.7
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

No patent data available for this compound.