CID 11077493

4-biphenylyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C13H9F3O3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H9F3O3S/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
RJFYGCJTUUXOOF-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

302.02246 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02974 160.9
[M+Na]+ 325.01168 170.3
[M-H]- 301.01518 164.2
[M+NH4]+ 320.05628 176.2
[M+K]+ 340.98562 165.8
[M+H-H2O]+ 285.01972 151.5
[M+HCOO]- 347.02066 175.3
[M+CH3COO]- 361.03631 196.8
[M+Na-2H]- 322.99713 165.7
[M]+ 302.02191 160.7
[M]- 302.02301 160.7
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