CID 615877

Bis(2,2,2-trifluoroethyl) phthalate

Structural Information

Molecular Formula
C12H8F6O4
SMILES
C1=CC=C(C(=C1)C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChI
InChI=1S/C12H8F6O4/c13-11(14,15)5-21-9(19)7-3-1-2-4-8(7)10(20)22-6-12(16,17)18/h1-4H,5-6H2
InChIKey
PSRBRNHUQJKQHV-UHFFFAOYSA-N
Compound name
bis(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

330.03268 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.039956 163.9
[M+Na]+ 353.021898 172.2
[M-H]- 329.025404 159.9
[M+NH4]+ 348.066503 177.5
[M+K]+ 368.995838 169.9
[M+H-H2O]+ 313.029940 153.0
[M+HCOO]- 375.030881 177.2
[M+CH3COO]- 389.046531 204.4
[M+Na-2H]- 351.007346 165.7
[M]+ 330.03213142 159.5
[M]- 330.03322858 159.5
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