CID 53408123

944907-38-4

Structural Information

Molecular Formula

C₈H₄BrNO₂

SMILES

C1=CC2=C(C=C1Br)N=C(O2)C=O

InChI

InChI=1S/C8H4BrNO2/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-4H

InChIKey

DLZGRSOMDWLGFW-UHFFFAOYSA-N

Compound name

5-bromo-1,3-benzoxazole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 224.94254 Da
Monoisotopic Mass: 2.7
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]+	225.94982	138.4
[M+Na]+	247.93176	143.5
[M+NH4]+	242.97636	143.5
[M+K]+	263.90570	144.8
[M-H]-	223.93526	139.7
[M+Na-2H]-	245.91721	141.8
[M]+	224.94199	138.4
[M]-	224.94309	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe