CID 388318

Nsc683050

Structural Information

Molecular Formula
C19H12F2N2S
SMILES
C1C2=NC3=CC4=CC=CC=C4C=C3N2C(S1)C5=C(C=CC=C5F)F
InChI
InChI=1S/C19H12F2N2S/c20-13-6-3-7-14(21)18(13)19-23-16-9-12-5-2-1-4-11(12)8-15(16)22-17(23)10-24-19/h1-9,19H,10H2
InChIKey
DTBHBQKQXXBWLM-UHFFFAOYSA-N
Compound name
12-(2,6-difluorophenyl)-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

338.06894 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07622 174.4
[M+Na]+ 361.05816 188.5
[M-H]- 337.06166 180.6
[M+NH4]+ 356.10276 193.5
[M+K]+ 377.03210 180.5
[M+H-H2O]+ 321.06620 165.9
[M+HCOO]- 383.06714 188.9
[M+CH3COO]- 397.08279 186.5
[M+Na-2H]- 359.04361 175.0
[M]+ 338.06839 177.5
[M]- 338.06949 177.5
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.