CID 24180720

N-{2,4-difluoro-3-[(5-pyridin-3-yl-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

Structural Information

Molecular Formula
C21H16F2N4O3S
SMILES
CCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F
InChI
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChIKey
ILXJWLWSYAWJKZ-UHFFFAOYSA-N
Compound name
N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

442.09113 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09841 201.3
[M+Na]+ 465.08035 212.2
[M-H]- 441.08385 205.8
[M+NH4]+ 460.12495 208.8
[M+K]+ 481.05429 203.7
[M+H-H2O]+ 425.08839 190.4
[M+HCOO]- 487.08933 213.5
[M+CH3COO]- 501.10498 209.7
[M+Na-2H]- 463.06580 202.9
[M]+ 442.09058 203.7
[M]- 442.09168 203.7
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