CID 43835968

4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy]benzoic acid

Structural Information

Molecular Formula
C17H9F17O3
SMILES
C1=CC(=CC=C1C(=O)O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H9F17O3/c18-10(19,5-6-37-8-3-1-7(2-4-8)9(35)36)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-6H2,(H,35,36)
InChIKey
SXHOQRUJCYWAHB-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.028 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.03528 172.4
[M+Na]+ 607.01722 178.5
[M-H]- 583.02072 179.8
[M+NH4]+ 602.06182 182.3
[M+K]+ 622.99116 185.5
[M+H-H2O]+ 567.02526 162.8
[M+HCOO]- 629.02620 193.2
[M+CH3COO]- 643.04185 248.0
[M+Na-2H]- 605.00267 170.9
[M]+ 584.02745 170.5
[M]- 584.02855 170.5
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.