CID 115891

2-furoic acid, 2,2,2-trichloroethyl ester

Structural Information

Molecular Formula
C7H5Cl3O3
SMILES
C1=COC(=C1)C(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C7H5Cl3O3/c8-7(9,10)4-13-6(11)5-2-1-3-12-5/h1-3H,4H2
InChIKey
WWHZWLUAKBBFNX-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.93042 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.93770 146.5
[M+Na]+ 264.91964 156.0
[M-H]- 240.92314 149.3
[M+NH4]+ 259.96424 165.5
[M+K]+ 280.89358 152.7
[M+H-H2O]+ 224.92768 143.6
[M+HCOO]- 286.92862 154.4
[M+CH3COO]- 300.94427 184.6
[M+Na-2H]- 262.90509 151.3
[M]+ 241.92987 151.8
[M]- 241.93097 151.8
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.