CID 2778841

N-butyl perfluorooctanoate

Structural Information

Molecular Formula
C12H9F15O2
SMILES
CCCCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F15O2/c1-2-3-4-29-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
InChIKey
SBMFZWPPSPRLTN-UHFFFAOYSA-N
Compound name
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

470.03632 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.04360 166.6
[M+Na]+ 493.02554 173.1
[M-H]- 469.02904 172.2
[M+NH4]+ 488.07014 176.4
[M+K]+ 508.99948 179.7
[M+H-H2O]+ 453.03358 158.1
[M+HCOO]- 515.03452 185.7
[M+CH3COO]- 529.05017 233.0
[M+Na-2H]- 491.01099 165.3
[M]+ 470.03577 165.7
[M]- 470.03687 165.7
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