CID 4230454

882749-12-4

Structural Information

Molecular Formula
C15H12BrFOS
SMILES
C1=CC(=CC=C1C(=O)CCSC2=CC=C(C=C2)F)Br
InChI
InChI=1S/C15H12BrFOS/c16-12-3-1-11(2-4-12)15(18)9-10-19-14-7-5-13(17)6-8-14/h1-8H,9-10H2
InChIKey
NHUHOSJSMLQAKA-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.97763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.98491 160.2
[M+Na]+ 360.96685 171.7
[M-H]- 336.97035 168.3
[M+NH4]+ 356.01145 178.3
[M+K]+ 376.94079 158.3
[M+H-H2O]+ 320.97489 158.8
[M+HCOO]- 382.97583 175.5
[M+CH3COO]- 396.99148 204.6
[M+Na-2H]- 358.95230 163.4
[M]+ 337.97708 180.3
[M]- 337.97818 180.3
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.