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]+ 466.97348 159.4
[M+Na]+ 488.95542 166.2
[M-H]- 464.95892 167.0
[M+NH4]+ 484.00002 169.6
[M+K]+ 504.92936 173.8
[M+H-H2O]+ 448.96346 150.2
[M+HCOO]- 510.96440 179.1
[M+CH3COO]- 524.98005 232.0
[M+Na-2H]- 486.94087 160.6
[M]+ 465.96565 157.9
[M]- 465.96675 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