CID 15269882

3-methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

Structural Information

Molecular Formula
C11H11F11O3
SMILES
CC(C)CCOC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C11H11F11O3/c1-5(2)3-4-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h5H,3-4H2,1-2H3
InChIKey
AXCQVYBSRFQQRB-UHFFFAOYSA-N
Compound name
3-methylbutyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.05325 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06053 176.1
[M+Na]+ 423.04247 183.8
[M-H]- 399.04597 164.4
[M+NH4]+ 418.08707 169.8
[M+K]+ 439.01641 182.1
[M+H-H2O]+ 383.05051 163.7
[M+HCOO]- 445.05145 177.5
[M+CH3COO]- 459.06710 220.2
[M+Na-2H]- 421.02792 177.1
[M]+ 400.05270 160.0
[M]- 400.05380 160.0
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.