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

137
Patents

330.03268 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03996 163.9
[M+Na]+ 353.02190 172.2
[M-H]- 329.02540 159.9
[M+NH4]+ 348.06650 177.5
[M+K]+ 368.99584 169.9
[M+H-H2O]+ 313.02994 153.0
[M+HCOO]- 375.03088 177.2
[M+CH3COO]- 389.04653 204.4
[M+Na-2H]- 351.00735 165.7
[M]+ 330.03213 159.5
[M]- 330.03323 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