CID 4292055

477320-08-4

Structural Information

Molecular Formula
C21H13F5OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCSC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C21H13F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-11-10-15(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey
MXUHXOGFVJDWPU-UHFFFAOYSA-N
Compound name
3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06073 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06801 188.7
[M+Na]+ 431.04995 199.3
[M-H]- 407.05345 192.4
[M+NH4]+ 426.09455 200.1
[M+K]+ 447.02389 190.5
[M+H-H2O]+ 391.05799 175.3
[M+HCOO]- 453.05893 200.7
[M+CH3COO]- 467.07458 224.8
[M+Na-2H]- 429.03540 184.3
[M]+ 408.06018 187.0
[M]- 408.06128 187.0
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.