CID 2728482

182344-70-3

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)Br

InChI

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

InChIKey

PBWDRTGTQIXVBR-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 306
Patents: 295.02078 Da
Monoisotopic Mass: 4.0
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	159.7
[M+Na]+	318.01000	162.9
[M+NH4]+	313.05460	163.9
[M+K]+	333.98394	164.7
[M-H]-	294.01350	159.0
[M+Na-2H]-	315.99545	161.9
[M]+	295.02023	158.8
[M]-	295.02133	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe