CID 12208924

37924-87-1

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

COC1=CC2=C(C=C1)ON=C2CBr

InChI

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

InChIKey

NHXSPPCAKXACLR-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-5-methoxy-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 240.97385 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]+	241.98113	141.8
[M+Na]+	263.96307	156.4
[M-H]-	239.96657	149.2
[M+NH4]+	259.00767	163.9
[M+K]+	279.93701	147.2
[M+H-H2O]+	223.97111	142.1
[M+HCOO]-	285.97205	164.2
[M+CH3COO]-	299.98770	187.6
[M+Na-2H]-	261.94852	151.6
[M]+	240.97330	165.8
[M]-	240.97440	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe