CID 43828675

5-bromo-3-chloroisatoic anhydride

Structural Information

Molecular Formula

C₈H₃BrClNO₃

SMILES

C1=C(C=C(C2=C1C(=O)OC(=O)N2)Cl)Br

InChI

InChI=1S/C8H3BrClNO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2H,(H,11,13)

InChIKey

NDPSRKUREIYATA-UHFFFAOYSA-N

Compound name

6-bromo-8-chloro-1H-3,1-benzoxazine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 274.89847 Da
Monoisotopic Mass: 2.3
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]+	275.90575	140.2
[M+Na]+	297.88769	156.5
[M-H]-	273.89119	146.7
[M+NH4]+	292.93229	159.6
[M+K]+	313.86163	144.4
[M+H-H2O]+	257.89573	141.2
[M+HCOO]-	319.89667	155.4
[M+CH3COO]-	333.91232	189.2
[M+Na-2H]-	295.87314	150.2
[M]+	274.89792	162.7
[M]-	274.89902	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe