CID 14473828

3-methylbutyl heptadecafluorononanoate

Structural Information

Molecular Formula
C14H11F17O2
SMILES
CC(C)CCOC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H11F17O2/c1-5(2)3-4-33-6(32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3
InChIKey
AFQCXIHNDWCQHP-UHFFFAOYSA-N
Compound name
3-methylbutyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

534.04877 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.05605 180.3
[M+Na]+ 557.03799 186.4
[M-H]- 533.04149 188.4
[M+NH4]+ 552.08259 192.3
[M+K]+ 573.01193 195.7
[M+H-H2O]+ 517.04603 170.8
[M+HCOO]- 579.04697 196.5
[M+CH3COO]- 593.06262 243.9
[M+Na-2H]- 555.02344 179.0
[M]+ 534.04822 179.1
[M]- 534.04932 179.1
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.