CID 56604559

91182-60-4

Structural Information

Molecular Formula

C₁₁H₈BrNO₃

SMILES

CC1=NOC(=C1C(=O)O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

InChIKey

GFLKZFOUAHOGJF-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 280.96875 Da
Monoisotopic Mass: 2.6
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]+	281.97603	154.6
[M+Na]+	303.95797	158.4
[M+NH4]+	299.00257	158.3
[M+K]+	319.93191	160.9
[M-H]-	279.96147	156.2
[M+Na-2H]-	301.94342	157.4
[M]+	280.96820	154.3
[M]-	280.96930	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe