CID 11984556

1-propanesulfonamide, n-[3-[(5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-

Structural Information

Molecular Formula
C17H14BrF2N3O3S
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Br)F
InChI
InChI=1S/C17H14BrF2N3O3S/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
TVFGCDQPUZGXMQ-UHFFFAOYSA-N
Compound name
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

456.99072 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.99800 187.6
[M+Na]+ 479.97994 201.3
[M-H]- 455.98344 192.8
[M+NH4]+ 475.02454 200.6
[M+K]+ 495.95388 186.6
[M+H-H2O]+ 439.98798 185.0
[M+HCOO]- 501.98892 199.4
[M+CH3COO]- 516.00457 223.7
[M+Na-2H]- 477.96539 190.3
[M]+ 456.99017 208.9
[M]- 456.99127 208.9
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