CID 68857000

Tert-butyl 4-bromo-1h-indole-2-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC(C)(C)OC(=O)C1=CC2=C(N1)C=CC=C2Br

InChI

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

InChIKey

ORDWBNAADSSUPV-UHFFFAOYSA-N

Compound name

tert-butyl 4-bromo-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 295.02078 Da
Monoisotopic Mass: 3.9
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]+	296.028056	162.2
[M+Na]+	318.009998	175.0
[M-H]-	294.013504	167.6
[M+NH4]+	313.054603	182.8
[M+K]+	333.983938	163.4
[M+H-H2O]+	278.018040	162.7
[M+HCOO]-	340.018981	180.4
[M+CH3COO]-	354.034631	195.5
[M+Na-2H]-	315.995446	168.3
[M]+	295.02023142	183.2
[M]-	295.02132858	183.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe