CID 2776312

1h,1h,2h,2h-perfluorooctyl isobutanoate

Structural Information

Molecular Formula
C12H11F13O2
SMILES
CC(C)C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H11F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKey
VEAHUEAEPJJBDN-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

434.05515 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.06243 165.5
[M+Na]+ 457.04437 173.0
[M-H]- 433.04787 170.6
[M+NH4]+ 452.08897 175.5
[M+K]+ 473.01831 178.2
[M+H-H2O]+ 417.05241 169.7
[M+HCOO]- 479.05335 182.4
[M+CH3COO]- 493.06900 227.8
[M+Na-2H]- 455.02982 183.6
[M]+ 434.05460 164.8
[M]- 434.05570 164.8
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