CID 66995010

Ethyl 4-chloro-5h-pyrrolo[3,4-b]pyridine-6(7h)-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₂

SMILES

CCOC(=O)N1CC2=C(C=CN=C2C1)Cl

InChI

InChI=1S/C10H11ClN2O2/c1-2-15-10(14)13-5-7-8(11)3-4-12-9(7)6-13/h3-4H,2,5-6H2,1H3

InChIKey

PKQNBUQDQPMAKZ-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 226.0509 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.058176	147.4
[M+Na]+	249.040118	157.3
[M-H]-	225.043624	149.3
[M+NH4]+	244.084723	166.9
[M+K]+	265.014058	153.7
[M+H-H2O]+	209.048160	140.8
[M+HCOO]-	271.049101	163.1
[M+CH3COO]-	285.064751	186.2
[M+Na-2H]-	247.025566	151.4
[M]+	226.05035142	150.7
[M]-	226.05144858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe