CID 84651491

5-(difluoromethyl)-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H3F2NO3
SMILES
C1=C(ON=C1C(=O)O)C(F)F
InChI
InChI=1S/C5H3F2NO3/c6-4(7)3-1-2(5(9)10)8-11-3/h1,4H,(H,9,10)
InChIKey
KZIBZKQKQUTVFS-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

163.0081 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.01538 125.2
[M+Na]+ 185.99732 134.5
[M-H]- 162.00082 124.8
[M+NH4]+ 181.04192 144.2
[M+K]+ 201.97126 134.7
[M+H-H2O]+ 146.00536 118.0
[M+HCOO]- 208.00630 144.9
[M+CH3COO]- 222.02195 172.8
[M+Na-2H]- 183.98277 129.4
[M]+ 163.00755 124.0
[M]- 163.00865 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe