CID 57443610

920036-34-6

Structural Information

Molecular Formula

C₁₁H₁₂IN₃O₂

SMILES

CC(C)(C)OC(=O)N1C2=C(C=CC=N2)C(=N1)I

InChI

InChI=1S/C11H12IN3O2/c1-11(2,3)17-10(16)15-9-7(8(12)14-15)5-4-6-13-9/h4-6H,1-3H3

InChIKey

OKKLWSNHFSFXEM-UHFFFAOYSA-N

Compound name

tert-butyl 3-iodopyrazolo[3,4-b]pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 344.9974 Da
Monoisotopic Mass: 2.8
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]+	346.00468	156.0
[M+Na]+	367.98662	159.8
[M-H]-	343.99012	150.7
[M+NH4]+	363.03122	168.4
[M+K]+	383.96056	163.2
[M+H-H2O]+	327.99466	145.3
[M+HCOO]-	389.99560	171.0
[M+CH3COO]-	404.01125	198.1
[M+Na-2H]-	365.97207	151.0
[M]+	344.99685	158.0
[M]-	344.99795	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe