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]+ 302.11110 165.7
[M+Na]+ 324.09304 177.9
[M-H]- 300.09654 165.0
[M+NH4]+ 319.13764 181.7
[M+K]+ 340.06698 173.7
[M+H-H2O]+ 284.10108 156.6
[M+HCOO]- 346.10202 183.5
[M+CH3COO]- 360.11767 207.4
[M+Na-2H]- 322.07849 167.2
[M]+ 301.10327 166.7
[M]- 301.10437 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.