CID 525380

Heptafluorobutyric acid hexadecyl ester

Structural Information

Molecular Formula
C20H33F7O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C20H33F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17(28)18(21,22)19(23,24)20(25,26)27/h2-16H2,1H3
InChIKey
HXCITEKMLXXCSM-UHFFFAOYSA-N
Compound name
hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

438.23688 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24416 206.4
[M+Na]+ 461.22610 209.7
[M-H]- 437.22960 184.4
[M+NH4]+ 456.27070 194.5
[M+K]+ 477.20004 205.1
[M+H-H2O]+ 421.23414 194.4
[M+HCOO]- 483.23508 205.5
[M+CH3COO]- 497.25073 231.8
[M+Na-2H]- 459.21155 203.4
[M]+ 438.23633 189.8
[M]- 438.23743 189.8
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

No patent data available for this compound.