CID 125474937

3-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]phenol

Structural Information

Molecular Formula
C13H8F13NO
SMILES
C1=CC(=CC(=C1)O)NCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F13NO/c14-8(15,5-27-6-2-1-3-7(28)4-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4,27-28H,5H2
InChIKey
JUGRINNZISZBSO-UHFFFAOYSA-N
Compound name
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylamino)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

441.03983 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.04711 187.0
[M+Na]+ 464.02905 195.3
[M-H]- 440.03255 174.4
[M+NH4]+ 459.07365 194.6
[M+K]+ 480.00299 190.1
[M+H-H2O]+ 424.03709 172.0
[M+HCOO]- 486.03803 186.7
[M+CH3COO]- 500.05368 228.0
[M+Na-2H]- 462.01450 190.0
[M]+ 441.03928 166.3
[M]- 441.04038 166.3
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.