CID 66545094

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

Structural Information

Molecular Formula
C12H12F3N3O2
SMILES
CCOC(=O)C1=C(C2=C(N1C)C=C(C=N2)C(F)(F)F)N
InChI
InChI=1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3
InChIKey
DNWQRXKZEHOPSX-UHFFFAOYSA-N
Compound name
ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08817 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.095446 160.8
[M+Na]+ 310.077388 172.6
[M-H]- 286.080894 159.9
[M+NH4]+ 305.121993 177.1
[M+K]+ 326.051328 168.6
[M+H-H2O]+ 270.085430 151.6
[M+HCOO]- 332.086371 179.0
[M+CH3COO]- 346.102021 203.1
[M+Na-2H]- 308.062836 163.6
[M]+ 287.08762142 161.1
[M]- 287.08871858 161.1
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.