CID 379331

Nsc663877

Structural Information

Molecular Formula
C22H16ClFN2S
SMILES
C1=CN2C(=C1)C(NC(C3=C2SC=C3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H16ClFN2S/c23-16-7-3-15(4-8-16)21-19-2-1-12-26(19)22-18(11-13-27-22)20(25-21)14-5-9-17(24)10-6-14/h1-13,20-21,25H
InChIKey
PTCQDGFCPZNXPC-UHFFFAOYSA-N
Compound name
9-(4-chlorophenyl)-7-(4-fluorophenyl)-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07068 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07796 193.7
[M+Na]+ 417.05990 206.2
[M-H]- 393.06340 202.8
[M+NH4]+ 412.10450 208.8
[M+K]+ 433.03384 200.1
[M+H-H2O]+ 377.06794 186.2
[M+HCOO]- 439.06888 203.8
[M+CH3COO]- 453.08453 204.0
[M+Na-2H]- 415.04535 191.5
[M]+ 394.07013 194.5
[M]- 394.07123 194.5
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.