CID 136770

N-(5-bromopentyl)phthalimide

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCBr

InChI

InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2

InChIKey

QKVHAKICMNABGB-UHFFFAOYSA-N

Compound name

2-(5-bromopentyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 611
Patents: 295.02078 Da
Monoisotopic Mass: 3.3
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]+	296.02806	160.3
[M+Na]+	318.01000	172.6
[M-H]-	294.01350	166.2
[M+NH4]+	313.05460	181.3
[M+K]+	333.98394	160.6
[M+H-H2O]+	278.01804	160.0
[M+HCOO]-	340.01898	179.9
[M+CH3COO]-	354.03463	198.9
[M+Na-2H]-	315.99545	164.9
[M]+	295.02023	181.3
[M]-	295.02133	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe