CID 21481082

1-boc-7-azaindole

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1N=CC=C2

InChI

InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14/h4-8H,1-3H3

InChIKey

SGZMGGUBXZBVPJ-UHFFFAOYSA-N

Compound name

tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 218.10553 Da
Monoisotopic Mass: 2.5
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]+	219.11281	149.1
[M+Na]+	241.09475	159.1
[M-H]-	217.09825	151.8
[M+NH4]+	236.13935	168.3
[M+K]+	257.06869	156.9
[M+H-H2O]+	201.10279	142.4
[M+HCOO]-	263.10373	170.2
[M+CH3COO]-	277.11938	186.3
[M+Na-2H]-	239.08020	156.1
[M]+	218.10498	153.3
[M]-	218.10608	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe