CID 44447124

Chembl400045

Structural Information

Molecular Formula
C19H17BrN4O3S
SMILES
C1CCN(C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Br)C4=NC5=C(N4)C=CC=C5O
InChI
InChI=1S/C19H17BrN4O3S/c20-11-6-7-13-12(10-11)18(28(26,27)24-8-1-2-9-24)17(21-13)19-22-14-4-3-5-15(25)16(14)23-19/h3-7,10,21,25H,1-2,8-9H2,(H,22,23)
InChIKey
AKQJAKTZIZQDKG-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indol-2-yl)-1H-benzimidazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.02048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.02776 192.2
[M+Na]+ 483.00970 206.8
[M-H]- 459.01320 200.9
[M+NH4]+ 478.05430 206.5
[M+K]+ 498.98364 194.2
[M+H-H2O]+ 443.01774 194.4
[M+HCOO]- 505.01868 202.5
[M+CH3COO]- 519.03433 203.9
[M+Na-2H]- 480.99515 193.0
[M]+ 460.01993 213.2
[M]- 460.02103 213.2
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.