CID 101901890

Ethyl 2-(heptafluoropropyl)benzoate

Structural Information

Molecular Formula
C12H9F7O2
SMILES
CCOC(=O)C1=CC=CC=C1C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F7O2/c1-2-21-9(20)7-5-3-4-6-8(7)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3
InChIKey
UZONEQFBIPIBNM-UHFFFAOYSA-N
Compound name
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.04907 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05635 162.0
[M+Na]+ 341.03829 170.9
[M-H]- 317.04179 157.0
[M+NH4]+ 336.08289 176.2
[M+K]+ 357.01223 167.5
[M+H-H2O]+ 301.04633 150.9
[M+HCOO]- 363.04727 172.9
[M+CH3COO]- 377.06292 205.2
[M+Na-2H]- 339.02374 165.1
[M]+ 318.04852 154.2
[M]- 318.04962 154.2
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.