CID 71296368

452292-07-8

Structural Information

Molecular Formula
C16H11ClFNS
SMILES
C1=CC2=C(C(=C1)SCC3=C(C=CC=C3Cl)F)N=CC=C2
InChI
InChI=1S/C16H11ClFNS/c17-13-6-2-7-14(18)12(13)10-20-15-8-1-4-11-5-3-9-19-16(11)15/h1-9H,10H2
InChIKey
HJRMIQFVTUCPIP-UHFFFAOYSA-N
Compound name
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.02847 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03575 162.1
[M+Na]+ 326.01769 173.4
[M-H]- 302.02119 167.4
[M+NH4]+ 321.06229 178.7
[M+K]+ 341.99163 165.4
[M+H-H2O]+ 286.02573 154.0
[M+HCOO]- 348.02667 173.8
[M+CH3COO]- 362.04232 174.1
[M+Na-2H]- 324.00314 166.4
[M]+ 303.02792 165.8
[M]- 303.02902 165.8
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.