CID 12179158

Tert-butyl 2-bromo-1h-indole-1-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1Br

InChI

InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-10-7-5-4-6-9(10)8-11(15)14/h4-8H,1-3H3

InChIKey

YUMOIDXWAKVCJY-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 295.02078 Da
Monoisotopic Mass: 4.3
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]+	296.02806	161.6
[M+Na]+	318.01000	174.9
[M-H]-	294.01350	168.4
[M+NH4]+	313.05460	182.9
[M+K]+	333.98394	164.2
[M+H-H2O]+	278.01804	161.9
[M+HCOO]-	340.01898	181.3
[M+CH3COO]-	354.03463	197.2
[M+Na-2H]-	315.99545	168.1
[M]+	295.02023	184.3
[M]-	295.02133	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe