CID 121234535

Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

Structural Information

Molecular Formula
C10H7F13O2
SMILES
CCOC(=O)CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-3H2,1H3
InChIKey
BVMQJJKZDLWFDQ-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.02383 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03111 176.6
[M+Na]+ 429.01305 185.4
[M-H]- 405.01655 161.2
[M+NH4]+ 424.05765 165.4
[M+K]+ 444.98699 182.8
[M+H-H2O]+ 389.02109 163.2
[M+HCOO]- 451.02203 176.6
[M+CH3COO]- 465.03768 220.6
[M+Na-2H]- 426.99850 178.7
[M]+ 406.02328 158.5
[M]- 406.02438 158.5
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.