CID 4490785

27170-93-0

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

C1=CC=C2C(=C1)N(C(=O)O2)CCBr

InChI

InChI=1S/C9H8BrNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,5-6H2

InChIKey

ZXIXDDXYXCANPH-UHFFFAOYSA-N

Compound name

3-(2-bromoethyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 240.97385 Da
Monoisotopic Mass: 2.1
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]+	241.98113	143.3
[M+Na]+	263.96307	148.3
[M+NH4]+	259.00767	148.3
[M+K]+	279.93701	149.3
[M-H]-	239.96657	144.6
[M+Na-2H]-	261.94852	146.4
[M]+	240.97330	143.3
[M]-	240.97440	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe