CID 85176

Tetradecafluoro-7-(trifluoromethyl)octanoic acid

Structural Information

Molecular Formula
C9HF17O2
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)O
InChI
InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(13,14)6(17,18)7(19,20)5(15,16)3(12,8(21,22)23)9(24,25)26/h(H,27,28)
InChIKey
WIXVASFEKZIRFM-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

463.97052 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.97780 157.5
[M+Na]+ 486.95974 163.2
[M-H]- 462.96324 165.4
[M+NH4]+ 482.00434 166.5
[M+K]+ 502.93368 170.5
[M+H-H2O]+ 446.96778 147.2
[M+HCOO]- 508.96872 176.2
[M+CH3COO]- 522.98437 228.9
[M+Na-2H]- 484.94519 157.7
[M]+ 463.96997 155.7
[M]- 463.97107 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe