CID 25248299

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

Structural Information

Molecular Formula
C6H5F2NO3
SMILES
CC1=NOC(=C1C(=O)O)C(F)F
InChI
InChI=1S/C6H5F2NO3/c1-2-3(6(10)11)4(5(7)8)12-9-2/h5H,1H3,(H,10,11)
InChIKey
SZTOBRVCMIZRKS-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.02374 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03102 129.5
[M+Na]+ 200.01296 139.2
[M-H]- 176.01646 129.3
[M+NH4]+ 195.05756 148.2
[M+K]+ 215.98690 139.1
[M+H-H2O]+ 160.02100 122.4
[M+HCOO]- 222.02194 148.8
[M+CH3COO]- 236.03759 177.1
[M+Na-2H]- 197.99841 132.4
[M]+ 177.02319 129.0
[M]- 177.02429 129.0
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

No patent data available for this compound.