CID 388798

Nsc683885

Structural Information

Molecular Formula
C19H13FN2S
SMILES
C1C2=NC3=CC4=CC=CC=C4C=C3N2C(S1)C5=CC(=CC=C5)F
InChI
InChI=1S/C19H13FN2S/c20-15-7-3-6-14(8-15)19-22-17-10-13-5-2-1-4-12(13)9-16(17)21-18(22)11-23-19/h1-10,19H,11H2
InChIKey
XFCJWFQELKDFGS-UHFFFAOYSA-N
Compound name
12-(3-fluorophenyl)-13-thia-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.07834 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08562 171.0
[M+Na]+ 343.06756 184.4
[M-H]- 319.07106 178.3
[M+NH4]+ 338.11216 190.7
[M+K]+ 359.04150 176.9
[M+H-H2O]+ 303.07560 163.3
[M+HCOO]- 365.07654 186.7
[M+CH3COO]- 379.09219 183.5
[M+Na-2H]- 341.05301 172.9
[M]+ 320.07779 174.7
[M]- 320.07889 174.7
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.