CID 93575

N-(4-bromobutyl)phthalimide

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2

InChIKey

UXFWTIGUWHJKDD-UHFFFAOYSA-N

Compound name

2-(4-bromobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3046
Patents: 281.00513 Da
Monoisotopic Mass: 3.0
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]+	282.01241	155.7
[M+Na]+	303.99435	168.4
[M-H]-	279.99785	161.7
[M+NH4]+	299.03895	177.2
[M+K]+	319.96829	156.6
[M+H-H2O]+	264.00239	155.6
[M+HCOO]-	326.00333	175.6
[M+CH3COO]-	340.01898	196.1
[M+Na-2H]-	301.97980	160.7
[M]+	281.00458	176.3
[M]-	281.00568	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe