CID 22003657

2-(bromomethyl)-1,3-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO3
SMILES
C1=C(N=C(O1)CBr)C(=O)O
InChI
InChI=1S/C5H4BrNO3/c6-1-4-7-3(2-10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKey
PLJLLCUKFGXPBW-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

204.93745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.94473 132.4
[M+Na]+ 227.92667 144.9
[M-H]- 203.93017 137.2
[M+NH4]+ 222.97127 153.5
[M+K]+ 243.90061 136.2
[M+H-H2O]+ 187.93471 132.6
[M+HCOO]- 249.93565 152.7
[M+CH3COO]- 263.95130 177.4
[M+Na-2H]- 225.91212 139.8
[M]+ 204.93690 152.5
[M]- 204.93800 152.5
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