CID 24180719

918505-84-7

Structural Information

Molecular Formula
C17H14ClF2N3O3S
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F
InChI
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKey
YZDJQTHVDDOVHR-UHFFFAOYSA-N
Compound name
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

186
References

3967
Patents

413.04126 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04854 189.5
[M+Na]+ 436.03048 201.4
[M-H]- 412.03398 192.2
[M+NH4]+ 431.07508 201.2
[M+K]+ 452.00442 193.2
[M+H-H2O]+ 396.03852 181.1
[M+HCOO]- 458.03946 198.5
[M+CH3COO]- 472.05511 219.8
[M+Na-2H]- 434.01593 190.2
[M]+ 413.04071 194.8
[M]- 413.04181 194.8
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