CID 71251330

3-bromo-5-fluoro-1-tosyl-1h-pyrrolo[2,3-b]pyridine

Structural Information

Molecular Formula
C14H10BrFN2O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)F)Br
InChI
InChI=1S/C14H10BrFN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18/h2-8H,1H3
InChIKey
XAAFAPOSALSONG-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

367.96304 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.97032 166.5
[M+Na]+ 390.95226 183.1
[M-H]- 366.95576 174.9
[M+NH4]+ 385.99686 184.5
[M+K]+ 406.92620 170.0
[M+H-H2O]+ 350.96030 165.9
[M+HCOO]- 412.96124 181.7
[M+CH3COO]- 426.97689 181.3
[M+Na-2H]- 388.93771 172.0
[M]+ 367.96249 190.0
[M]- 367.96359 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe