CID 28063072

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

Structural Information

Molecular Formula

C₁₂H₇BrN₂O

SMILES

C1=CC(=CN=C1)C2=NC3=C(O2)C=CC(=C3)Br

InChI

InChI=1S/C12H7BrN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h1-7H

InChIKey

XXVXIUHYSJGBIB-UHFFFAOYSA-N

Compound name

5-bromo-2-pyridin-3-yl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 273.97418 Da
Monoisotopic Mass: 3.0
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]+	274.98146	150.4
[M+Na]+	296.96340	165.0
[M-H]-	272.96690	159.6
[M+NH4]+	292.00800	169.5
[M+K]+	312.93734	154.5
[M+H-H2O]+	256.97144	149.6
[M+HCOO]-	318.97238	171.9
[M+CH3COO]-	332.98803	166.2
[M+Na-2H]-	294.94885	160.5
[M]+	273.97363	172.2
[M]-	273.97473	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe