CID 83901167

1780041-87-3

Structural Information

Molecular Formula

C₉H₆BrNO₃

SMILES

CC1=NC2=C(O1)C(=CC(=C2)C(=O)O)Br

InChI

InChI=1S/C9H6BrNO3/c1-4-11-7-3-5(9(12)13)2-6(10)8(7)14-4/h2-3H,1H3,(H,12,13)

InChIKey

WWBFCZQNTBKTTH-UHFFFAOYSA-N

Compound name

7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 254.95311 Da
Monoisotopic Mass: 2.4
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]+	255.96039	145.9
[M+Na]+	277.94233	149.9
[M+NH4]+	272.98693	150.0
[M+K]+	293.91627	152.6
[M-H]-	253.94583	146.2
[M+Na-2H]-	275.92778	147.6
[M]+	254.95256	145.3
[M]-	254.95366	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe