CID 460408

Chembl147790

Structural Information

Molecular Formula
C21H18ClN3O2S
SMILES
C1CCC2=C(C1)NC(=N2)C3=C(C4=C(N3)C=CC(=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C21H18ClN3O2S/c22-13-10-11-16-15(12-13)20(28(26,27)14-6-2-1-3-7-14)19(23-16)21-24-17-8-4-5-9-18(17)25-21/h1-3,6-7,10-12,23H,4-5,8-9H2,(H,24,25)
InChIKey
HYJNEINDEAJDLR-UHFFFAOYSA-N
Compound name
2-[3-(benzenesulfonyl)-5-chloro-1H-indol-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0808 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08808 196.4
[M+Na]+ 434.07002 207.5
[M-H]- 410.07352 202.9
[M+NH4]+ 429.11462 208.8
[M+K]+ 450.04396 198.5
[M+H-H2O]+ 394.07806 189.3
[M+HCOO]- 456.07900 202.6
[M+CH3COO]- 470.09465 205.5
[M+Na-2H]- 432.05547 196.5
[M]+ 411.08025 198.8
[M]- 411.08135 198.8
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

No patent data available for this compound.