CID 65354675

5-(3,3,3-trifluoropropyl)-1,3-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H6F3NO3
SMILES
C1=NC(=C(O1)CCC(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO3/c8-7(9,10)2-1-4-5(6(12)13)11-3-14-4/h3H,1-2H2,(H,12,13)
InChIKey
CDWNXJFAWVEXAG-UHFFFAOYSA-N
Compound name
5-(3,3,3-trifluoropropyl)-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.02998 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.037256 136.8
[M+Na]+ 232.019198 146.0
[M-H]- 208.022704 135.0
[M+NH4]+ 227.063803 154.1
[M+K]+ 247.993138 145.2
[M+H-H2O]+ 192.027240 129.0
[M+HCOO]- 254.028181 154.2
[M+CH3COO]- 268.043831 180.4
[M+Na-2H]- 230.004646 141.5
[M]+ 209.02943142 135.1
[M]- 209.03052858 135.1
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.