CID 196795

126062-22-4

Structural Information

Molecular Formula

C₁₁H₉BrClNO₃

SMILES

C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCBr

InChI

InChI=1S/C11H9BrClNO3/c12-3-4-16-11-9(13)7-2-1-6(14)5-8(7)10(15)17-11/h1-2,5H,3-4,14H2

InChIKey

BROYONYUMXAAPY-UHFFFAOYSA-N

Compound name

7-amino-3-(2-bromoethoxy)-4-chloroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 27
Patents: 316.94543 Da
Monoisotopic Mass: 2.5
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]+	317.95271	157.5
[M+Na]+	339.93465	171.7
[M-H]-	315.93815	165.4
[M+NH4]+	334.97925	176.4
[M+K]+	355.90859	159.7
[M+H-H2O]+	299.94269	157.5
[M+HCOO]-	361.94363	174.3
[M+CH3COO]-	375.95928	202.1
[M+Na-2H]-	337.92010	165.3
[M]+	316.94488	181.1
[M]-	316.94598	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe