CID 59314228

907953-10-0

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

CCOC(=O)C1(CC2=C(C1)C=C(C=C2)Br)N

InChI

InChI=1S/C12H14BrNO2/c1-2-16-11(15)12(14)6-8-3-4-10(13)5-9(8)7-12/h3-5H,2,6-7,14H2,1H3

InChIKey

WBFWKKNMLBTCEO-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-bromo-1,3-dihydroindene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 283.02078 Da
Monoisotopic Mass: 2.1
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]+	284.028056	158.1
[M+Na]+	306.009998	169.3
[M-H]-	282.013504	164.8
[M+NH4]+	301.054603	181.8
[M+K]+	321.983938	158.1
[M+H-H2O]+	266.018040	158.6
[M+HCOO]-	328.018981	178.3
[M+CH3COO]-	342.034631	197.0
[M+Na-2H]-	303.995446	163.1
[M]+	283.02023142	176.5
[M]-	283.02132858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe