CID 16102683

N-boc-5-bromoisoindoline

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₂

SMILES

CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)Br

InChI

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

InChIKey

GOKHEUCWNVPUSC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 455
Patents: 297.03644 Da
Monoisotopic Mass: 2.9
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]+	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

literature stripe

Patent stripe

patents stripe