CID 85078

Octanoyl fluoride, 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)-

Structural Information

Molecular Formula
C9F18O
SMILES
C(=O)(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C9F18O/c10-1(28)2(11,12)4(14,15)6(18,19)7(20,21)5(16,17)3(13,8(22,23)24)9(25,26)27
InChIKey
MTWYDIQAJFAPGH-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octanoyl fluoride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

465.9662 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.973476 159.4
[M+Na]+ 488.955418 166.2
[M-H]- 464.958924 167.0
[M+NH4]+ 484.000023 169.6
[M+K]+ 504.929358 173.8
[M+H-H2O]+ 448.963460 150.2
[M+HCOO]- 510.964401 179.1
[M+CH3COO]- 524.980051 232.0
[M+Na-2H]- 486.940866 160.6
[M]+ 465.96565142 157.9
[M]- 465.96674858 157.9
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