CID 14717643

4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzoic acid

Structural Information

Molecular Formula
C11H7F7O3
SMILES
C1=CC(=CC=C1C(=O)O)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H7F7O3/c12-9(13,10(14,15)11(16,17)18)5-21-7-3-1-6(2-4-7)8(19)20/h1-4H,5H2,(H,19,20)
InChIKey
NBWPDELDSTZRMV-UHFFFAOYSA-N
Compound name
4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

320.02835 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03563 160.3
[M+Na]+ 343.01757 168.9
[M-H]- 319.02107 153.9
[M+NH4]+ 338.06217 173.5
[M+K]+ 358.99151 165.5
[M+H-H2O]+ 303.02561 149.4
[M+HCOO]- 365.02655 170.2
[M+CH3COO]- 379.04220 202.4
[M+Na-2H]- 341.00302 163.6
[M]+ 320.02780 151.7
[M]- 320.02890 151.7
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