CID 388797

Nsc683884

Structural Information

Molecular Formula
C19H12ClFN2S
SMILES
C1C2=NC3=CC4=CC=CC=C4C=C3N2C(S1)C5=C(C=CC=C5Cl)F
InChI
InChI=1S/C19H12ClFN2S/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
XFDWUSABMXHHMJ-UHFFFAOYSA-N
Compound name
12-(2-chloro-6-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

354.03937 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04665 179.8
[M+Na]+ 377.02859 194.6
[M-H]- 353.03209 187.1
[M+NH4]+ 372.07319 199.2
[M+K]+ 393.00253 185.9
[M+H-H2O]+ 337.03663 172.4
[M+HCOO]- 399.03757 190.7
[M+CH3COO]- 413.05322 192.0
[M+Na-2H]- 375.01404 180.3
[M]+ 354.03882 185.9
[M]- 354.03992 185.9
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.