CID 70529178

1140626-96-5

Structural Information

Molecular Formula

C₅H₄BrNO₃

SMILES

CC1=C(OC(=N1)Br)C(=O)O

InChI

InChI=1S/C5H4BrNO3/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)

InChIKey

PSVNMFHDKLSEMC-UHFFFAOYSA-N

Compound name

2-bromo-4-methyl-1,3-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.93745 Da
Monoisotopic Mass: 1.6
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]+	205.94473	131.7
[M+Na]+	227.92667	145.1
[M-H]-	203.93017	136.9
[M+NH4]+	222.97127	153.1
[M+K]+	243.90061	136.4
[M+H-H2O]+	187.93471	132.2
[M+HCOO]-	249.93565	152.0
[M+CH3COO]-	263.95130	178.5
[M+Na-2H]-	225.91212	138.5
[M]+	204.93690	152.2
[M]-	204.93800	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe