CID 50741600

2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

Structural Information

Molecular Formula
C10H7F13O2
SMILES
CCC(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H7F13O2/c1-2-3(4(24)25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,2H2,1H3,(H,24,25)
InChIKey
AYYYDLPIWJFWNG-UHFFFAOYSA-N
Compound name
2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.02383 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03111 173.6
[M+Na]+ 429.01305 181.6
[M-H]- 405.01655 161.4
[M+NH4]+ 424.05765 164.1
[M+K]+ 444.98699 178.8
[M+H-H2O]+ 389.02109 160.7
[M+HCOO]- 451.02203 172.1
[M+CH3COO]- 465.03768 220.7
[M+Na-2H]- 426.99850 174.6
[M]+ 406.02328 154.5
[M]- 406.02438 154.5
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.