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]+ 288.09545 160.8
[M+Na]+ 310.07739 172.6
[M-H]- 286.08089 159.9
[M+NH4]+ 305.12199 177.1
[M+K]+ 326.05133 168.6
[M+H-H2O]+ 270.08543 151.6
[M+HCOO]- 332.08637 179.0
[M+CH3COO]- 346.10202 203.1
[M+Na-2H]- 308.06284 163.6
[M]+ 287.08762 161.1
[M]- 287.08872 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.