CID 248695

4-(benzylthio)-6-fluorocinnoline

Structural Information

Molecular Formula
C15H11FN2S
SMILES
C1=CC=C(C=C1)CSC2=CN=NC3=C2C=C(C=C3)F
InChI
InChI=1S/C15H11FN2S/c16-12-6-7-14-13(8-12)15(9-17-18-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
MVOOIFIABJDQGI-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-6-fluorocinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.06268 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06996 156.5
[M+Na]+ 293.05190 166.8
[M-H]- 269.05540 160.3
[M+NH4]+ 288.09650 171.9
[M+K]+ 309.02584 160.0
[M+H-H2O]+ 253.05994 146.9
[M+HCOO]- 315.06088 171.8
[M+CH3COO]- 329.07653 168.2
[M+Na-2H]- 291.03735 162.4
[M]+ 270.06213 157.7
[M]- 270.06323 157.7
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.