CID 11761588

Ethyl 3-(perfluorohexyl)propanoate

Structural Information

Molecular Formula
C11H9F13O2
SMILES
CCOC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H9F13O2/c1-2-26-5(25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3
InChIKey
QMPHOSZUUXOKIV-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

420.0395 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04678 180.9
[M+Na]+ 443.02872 166.9
[M-H]- 419.03222 163.7
[M+NH4]+ 438.07332 168.3
[M+K]+ 459.00266 186.4
[M+H-H2O]+ 403.03676 167.3
[M+HCOO]- 465.03770 179.1
[M+CH3COO]- 479.05335 224.5
[M+Na-2H]- 441.01417 182.6
[M]+ 420.03895 159.2
[M]- 420.04005 159.2
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

patents stripe