CID 24229235

928653-80-9

Structural Information

Molecular Formula

C₁₂H₁₃BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=CC(=CN=C21)Br

InChI

InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3

InChIKey

IEJVSMXKNBLMND-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromopyrrolo[2,3-b]pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 296.01605 Da
Monoisotopic Mass: 3.2
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]+	297.02333	160.0
[M+Na]+	319.00527	163.2
[M+NH4]+	314.04987	163.6
[M+K]+	334.97921	165.4
[M-H]-	295.00877	158.6
[M+Na-2H]-	316.99072	162.0
[M]+	296.01550	158.8
[M]-	296.01660	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe