CID 21865438

261732-38-1

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)Br

InChI

InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3

InChIKey

UOCVSZYBRMGQOL-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 354
Patents: 297.03644 Da
Monoisotopic Mass: 3.4
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]+	298.04372	164.7
[M+Na]+	320.02566	176.2
[M-H]-	296.02916	170.7
[M+NH4]+	315.07026	185.8
[M+K]+	335.99960	165.7
[M+H-H2O]+	280.03370	165.0
[M+HCOO]-	342.03464	181.7
[M+CH3COO]-	356.05029	197.8
[M+Na-2H]-	318.01111	169.4
[M]+	297.03589	184.7
[M]-	297.03699	184.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe