CID 43794052

1-(4-fluorophenyl)-3-(pyridin-2-ylsulfanyl)propan-1-one

Structural Information

Molecular Formula
C14H12FNOS
SMILES
C1=CC=NC(=C1)SCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H12FNOS/c15-12-6-4-11(5-7-12)13(17)8-10-18-14-3-1-2-9-16-14/h1-7,9H,8,10H2
InChIKey
YSGTXMVUBVXECL-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-pyridin-2-ylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.06238 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06966 155.3
[M+Na]+ 284.05160 163.3
[M-H]- 260.05510 159.3
[M+NH4]+ 279.09620 171.0
[M+K]+ 300.02554 158.1
[M+H-H2O]+ 244.05964 146.4
[M+HCOO]- 306.06058 171.7
[M+CH3COO]- 320.07623 194.2
[M+Na-2H]- 282.03705 157.9
[M]+ 261.06183 156.5
[M]- 261.06293 156.5
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.