CID 28063507

938458-97-0

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

COCC1=NC2=C(O1)C=CC(=C2)Br

InChI

InChI=1S/C9H8BrNO2/c1-12-5-9-11-7-4-6(10)2-3-8(7)13-9/h2-4H,5H2,1H3

InChIKey

LMBMCMJRMKBCEZ-UHFFFAOYSA-N

Compound name

5-bromo-2-(methoxymethyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	144.1
[M+Na]+	263.96307	149.0
[M+NH4]+	259.00767	149.3
[M+K]+	279.93701	150.1
[M-H]-	239.96657	145.6
[M+Na-2H]-	261.94852	147.3
[M]+	240.97330	144.1
[M]-	240.97440	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe