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

4
Patents

204.93745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.944726 131.7
[M+Na]+ 227.926668 145.1
[M-H]- 203.930174 136.9
[M+NH4]+ 222.971273 153.1
[M+K]+ 243.900608 136.4
[M+H-H2O]+ 187.934710 132.2
[M+HCOO]- 249.935651 152.0
[M+CH3COO]- 263.951301 178.5
[M+Na-2H]- 225.912116 138.5
[M]+ 204.93690142 152.2
[M]- 204.93799858 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe