CID 75357535

1226072-99-6

Structural Information

Molecular Formula

C₇H₃BrClNO₂

SMILES

C1=C(C=C(C2=C1OC(=O)N2)Cl)Br

InChI

InChI=1S/C7H3BrClNO2/c8-3-1-4(9)6-5(2-3)12-7(11)10-6/h1-2H,(H,10,11)

InChIKey

FLBXKYXECIUMJE-UHFFFAOYSA-N

Compound name

6-bromo-4-chloro-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 246.90356 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]+	247.91084	137.6
[M+Na]+	269.89278	154.6
[M-H]-	245.89628	144.3
[M+NH4]+	264.93738	159.9
[M+K]+	285.86672	142.5
[M+H-H2O]+	229.90082	139.3
[M+HCOO]-	291.90176	154.9
[M+CH3COO]-	305.91741	154.5
[M+Na-2H]-	267.87823	147.0
[M]+	246.90301	160.7
[M]-	246.90411	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe