CID 840417

299964-12-8

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₄

SMILES

C1=CC2=C(C=C1Br)C(=O)N(C2=O)CCCC(=O)O

InChI

InChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)

InChIKey

DKBPTWZPXAQOKG-UHFFFAOYSA-N

Compound name

4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.9793 Da
Monoisotopic Mass: 1.9
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]+	311.986576	159.5
[M+Na]+	333.968518	172.0
[M-H]-	309.972024	164.5
[M+NH4]+	329.013123	179.0
[M+K]+	349.942458	160.4
[M+H-H2O]+	293.976560	159.5
[M+HCOO]-	355.977501	177.4
[M+CH3COO]-	369.993151	198.9
[M+Na-2H]-	331.953966	162.6
[M]+	310.97875142	180.1
[M]-	310.97984858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.