CID 3056559

73806-08-3

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₃

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)CCBr

InChI

InChI=1S/C10H12BrNO3/c11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h5-8H,1-4H2

InChIKey

JLIMPQNKNBXNNV-UHFFFAOYSA-N

Compound name

2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 273.00006 Da
Monoisotopic Mass: 0.2
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]+	274.00734	160.2
[M+Na]+	295.98928	172.9
[M-H]-	271.99278	166.5
[M+NH4]+	291.03388	185.4
[M+K]+	311.96322	163.9
[M+H-H2O]+	255.99732	162.8
[M+HCOO]-	317.99826	176.8
[M+CH3COO]-	332.01391	194.6
[M+Na-2H]-	293.97473	161.9
[M]+	272.99951	179.9
[M]-	273.00061	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe