CID 23158197

864866-56-8

Structural Information

Molecular Formula

C₁₁H₁₀BrNO

SMILES

C1CC1N2CC3=C(C2=O)C=CC(=C3)Br

InChI

InChI=1S/C11H10BrNO/c12-8-1-4-10-7(5-8)6-13(11(10)14)9-2-3-9/h1,4-5,9H,2-3,6H2

InChIKey

LILDPCIOQCQDJA-UHFFFAOYSA-N

Compound name

5-bromo-2-cyclopropyl-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 250.99458 Da
Monoisotopic Mass: 2.2
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]+	252.00186	151.7
[M+Na]+	273.98380	166.5
[M-H]-	249.98730	161.5
[M+NH4]+	269.02840	169.8
[M+K]+	289.95774	154.2
[M+H-H2O]+	233.99184	151.5
[M+HCOO]-	295.99278	171.8
[M+CH3COO]-	310.00843	166.7
[M+Na-2H]-	271.96925	157.2
[M]+	250.99403	171.5
[M]-	250.99513	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe