CID 23366369

4-(heptadecafluorooctyl)benzoic acid

Structural Information

Molecular Formula
C15H5F17O2
SMILES
C1=CC(=CC=C1C(=O)O)C(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/C15H5F17O2/c16-8(17,6-3-1-5(2-4-6)7(33)34)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H,(H,33,34)
InChIKey
AIOWABGMWFAARU-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

540.00183 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.00911 205.9
[M+Na]+ 562.99105 214.9
[M-H]- 538.99455 172.1
[M+NH4]+ 558.03565 174.0
[M+K]+ 578.96499 210.0
[M+H-H2O]+ 522.99909 189.4
[M+HCOO]- 585.00003 186.2
[M+CH3COO]- 599.01568 241.5
[M+Na-2H]- 560.97650 207.3
[M]+ 540.00128 162.8
[M]- 540.00238 162.8
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