CID 13028611

86927-03-9

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₃

SMILES

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

InChI

InChI=1S/C12H12BrNO3/c13-5-7-17-8-6-14-11(15)9-3-1-2-4-10(9)12(14)16/h1-4H,5-8H2

InChIKey

GGPKLSIJFKJZJN-UHFFFAOYSA-N

Compound name

2-[2-(2-bromoethoxy)ethyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 297.00006 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]+	298.00734	162.2
[M+Na]+	319.98928	164.5
[M+NH4]+	315.03388	165.9
[M+K]+	335.96322	165.4
[M-H]-	295.99278	161.3
[M+Na-2H]-	317.97473	162.5
[M]+	296.99951	160.9
[M]-	297.00061	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe