CID 21607

5459-02-9

Structural Information

Molecular Formula

C₇H₃Br₂NO₂

SMILES

C1=C(C=C(C2=C1NC(=O)O2)Br)Br

InChI

InChI=1S/C7H3Br2NO2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,(H,10,11)

InChIKey

AGSLHFQPWVSWHT-UHFFFAOYSA-N

Compound name

5,7-dibromo-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 290.85306 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]+	291.86034	135.9
[M+Na]+	313.84228	149.9
[M-H]-	289.84578	143.0
[M+NH4]+	308.88688	155.6
[M+K]+	329.81622	135.7
[M+H-H2O]+	273.85032	144.8
[M+HCOO]-	335.85126	152.4
[M+CH3COO]-	349.86691	151.5
[M+Na-2H]-	311.82773	145.0
[M]+	290.85251	172.1
[M]-	290.85361	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe