CID 6479590

Chembl57617

Structural Information

Molecular Formula
C22H14ClF3N2O2S
SMILES
C1=CC2=C(C=CC(=C2)NS(=O)(=O)C(F)(F)F)C(=C1)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
InChI
InChI=1S/C22H14ClF3N2O2S/c23-17-7-4-15-6-9-18(27-21(15)13-17)8-5-14-2-1-3-16-12-19(10-11-20(14)16)28-31(29,30)22(24,25)26/h1-13,28H/b8-5+
InChIKey
YRFSNGDUAYYWPE-VMPITWQZSA-N
Compound name
N-[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]-1,1,1-trifluoromethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.04166 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.04894 203.8
[M+Na]+ 485.03088 215.6
[M-H]- 461.03438 207.4
[M+NH4]+ 480.07548 214.2
[M+K]+ 501.00482 205.7
[M+H-H2O]+ 445.03892 192.8
[M+HCOO]- 507.03986 211.0
[M+CH3COO]- 521.05551 212.2
[M+Na-2H]- 483.01633 210.1
[M]+ 462.04111 207.1
[M]- 462.04221 207.1
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.