CID 44447126

Chembl253017

Structural Information

Molecular Formula
C19H16BrFN4O2S
SMILES
C1CCN(C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Br)C4=NC5=C(N4)C=C(C=C5)F
InChI
InChI=1S/C19H16BrFN4O2S/c20-11-3-5-14-13(9-11)18(28(26,27)25-7-1-2-8-25)17(22-14)19-23-15-6-4-12(21)10-16(15)24-19/h3-6,9-10,22H,1-2,7-8H2,(H,23,24)
InChIKey
NXFXSSTVFWYYLA-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indol-2-yl)-6-fluoro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.01614 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.02342 193.5
[M+Na]+ 485.00536 209.2
[M-H]- 461.00886 202.3
[M+NH4]+ 480.04996 208.5
[M+K]+ 500.97930 196.1
[M+H-H2O]+ 445.01340 194.6
[M+HCOO]- 507.01434 204.2
[M+CH3COO]- 521.02999 205.5
[M+Na-2H]- 482.99081 193.6
[M]+ 462.01559 214.2
[M]- 462.01669 214.2
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

No patent data available for this compound.