CID 44447125

Chembl253016

Structural Information

Molecular Formula
C20H19BrN4O3S
SMILES
COC1=CC2=C(C=C1)N=C(N2)C3=C(C4=C(N3)C=CC(=C4)Br)S(=O)(=O)N5CCCC5
InChI
InChI=1S/C20H19BrN4O3S/c1-28-13-5-7-16-17(11-13)24-20(23-16)18-19(29(26,27)25-8-2-3-9-25)14-10-12(21)4-6-15(14)22-18/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,23,24)
InChIKey
NSWVMKQDAVQXTJ-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indol-2-yl)-6-methoxy-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.03613 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.04341 196.7
[M+Na]+ 497.02535 211.4
[M-H]- 473.02885 206.5
[M+NH4]+ 492.06995 211.1
[M+K]+ 512.99929 199.3
[M+H-H2O]+ 457.03339 198.5
[M+HCOO]- 519.03433 208.1
[M+CH3COO]- 533.04998 208.6
[M+Na-2H]- 495.01080 197.3
[M]+ 474.03558 219.6
[M]- 474.03668 219.6
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.