CID 58247994

903555-95-3

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)NC1CCC2=C1C=CC(=C2)Br

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7H2,1-3H3,(H,16,17)

InChIKey

LFSNVJDYBBIPHH-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 311.0521 Da
Monoisotopic Mass: 3.5
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]+	312.059376	169.8
[M+Na]+	334.041318	179.8
[M-H]-	310.044824	176.7
[M+NH4]+	329.085923	191.0
[M+K]+	350.015258	168.8
[M+H-H2O]+	294.049360	169.8
[M+HCOO]-	356.050301	188.4
[M+CH3COO]-	370.065951	202.8
[M+Na-2H]-	332.026766	174.2
[M]+	311.05155142	188.7
[M]-	311.05264858	188.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe