CID 75175950

Pentafluorophenyl 4-phenylbenzene-1-sulfonate

Structural Information

Molecular Formula
C18H9F5O3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C18H9F5O3S/c19-13-14(20)16(22)18(17(23)15(13)21)26-27(24,25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
CHFIMSUQBQLBQX-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.01926 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.02654 183.9
[M+Na]+ 423.00848 196.3
[M-H]- 399.01198 188.4
[M+NH4]+ 418.05308 195.5
[M+K]+ 438.98242 188.9
[M+H-H2O]+ 383.01652 170.9
[M+HCOO]- 445.01746 196.9
[M+CH3COO]- 459.03311 219.3
[M+Na-2H]- 420.99393 183.1
[M]+ 400.01871 183.2
[M]- 400.01981 183.2
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.