CID 71330336

Pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

Structural Information

Molecular Formula
C12H15F9O2
SMILES
CCCCCOC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H15F9O2/c1-2-3-4-7-23-8(22)5-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-7H2,1H3
InChIKey
PXMKFOKNMZOHJP-UHFFFAOYSA-N
Compound name
pentyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

362.09283 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10011 174.3
[M+Na]+ 385.08205 181.3
[M-H]- 361.08555 163.1
[M+NH4]+ 380.12665 186.5
[M+K]+ 401.05599 178.5
[M+H-H2O]+ 345.09009 162.6
[M+HCOO]- 407.09103 180.0
[M+CH3COO]- 421.10668 215.0
[M+Na-2H]- 383.06750 175.3
[M]+ 362.09228 164.6
[M]- 362.09338 164.6
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.