CID 248690

2-chlorobenzyl 6-fluoro-4-cinnolinyl sulfide

Structural Information

Molecular Formula
C15H10ClFN2S
SMILES
C1=CC=C(C(=C1)CSC2=CN=NC3=C2C=C(C=C3)F)Cl
InChI
InChI=1S/C15H10ClFN2S/c16-13-4-2-1-3-10(13)9-20-15-8-18-19-14-6-5-11(17)7-12(14)15/h1-8H,9H2
InChIKey
LDIHILQPRKEBKS-UHFFFAOYSA-N
Compound name
4-[(2-chlorophenyl)methylsulfanyl]-6-fluorocinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

304.0237 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03098 161.9
[M+Na]+ 327.01292 173.6
[M-H]- 303.01642 165.8
[M+NH4]+ 322.05752 177.0
[M+K]+ 342.98686 165.6
[M+H-H2O]+ 287.02096 153.0
[M+HCOO]- 349.02190 172.5
[M+CH3COO]- 363.03755 173.4
[M+Na-2H]- 324.99837 166.6
[M]+ 304.02315 165.6
[M]- 304.02425 165.6
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

No patent data available for this compound.