CID 20549376

4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)amino]benzoic acid

Structural Information

Molecular Formula
C15H8F15NO2
SMILES
C1=CC(=CC=C1C(=O)O)NCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H8F15NO2/c16-9(17,5-31-7-3-1-6(2-4-7)8(32)33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2,(H,32,33)
InChIKey
RUESXSNSDAABBG-UHFFFAOYSA-N
Compound name
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

519.03156 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.03884 201.8
[M+Na]+ 542.02078 209.6
[M-H]- 518.02428 187.7
[M+NH4]+ 537.06538 171.6
[M+K]+ 557.99472 204.7
[M+H-H2O]+ 502.02882 185.8
[M+HCOO]- 564.02976 184.3
[M+CH3COO]- 578.04541 240.5
[M+Na-2H]- 540.00623 203.6
[M]+ 519.03101 178.4
[M]- 519.03211 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe