CID 118873492

1819330-15-8

Structural Information

Molecular Formula
C21H14F3N3O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=C3C(=C(C=C2)C4=CN=CC=C4)C=CC=N3)C(F)(F)F
InChI
InChI=1S/C21H14F3N3O2S/c22-21(23,24)15-5-1-6-16(12-15)30(28,29)27-19-9-8-17(14-4-2-10-25-13-14)18-7-3-11-26-20(18)19/h1-13,27H
InChIKey
RTHSEYQQWBBPHL-UHFFFAOYSA-N
Compound name
N-(5-pyridin-3-ylquinolin-8-yl)-3-(trifluoromethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

99
Patents

429.0759 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08318 197.9
[M+Na]+ 452.06512 207.3
[M-H]- 428.06862 202.0
[M+NH4]+ 447.10972 205.5
[M+K]+ 468.03906 198.9
[M+H-H2O]+ 412.07316 184.8
[M+HCOO]- 474.07410 208.5
[M+CH3COO]- 488.08975 205.8
[M+Na-2H]- 450.05057 204.1
[M]+ 429.07535 196.2
[M]- 429.07645 196.2
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

patents stripe