CID 460500

2-[3-(benzenesulfonyl)-5-chloro-1h-indol-2-yl]-3a,4,5,6,7,7a-hexahydro-1h-benzimidazole

Structural Information

Molecular Formula
C21H20ClN3O2S
SMILES
C1CCC2C(C1)NC(=N2)C3=C(C4=C(N3)C=CC(=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C21H20ClN3O2S/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/h1-3,6-7,10-12,17-18,23H,4-5,8-9H2,(H,24,25)
InChIKey
UAYFIOZDCOFZEF-UHFFFAOYSA-N
Compound name
2-[3-(benzenesulfonyl)-5-chloro-1H-indol-2-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.09647 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10375 197.0
[M+Na]+ 436.08569 207.1
[M-H]- 412.08919 203.1
[M+NH4]+ 431.13029 209.3
[M+K]+ 452.05963 198.3
[M+H-H2O]+ 396.09373 189.9
[M+HCOO]- 458.09467 201.8
[M+CH3COO]- 472.11032 205.6
[M+Na-2H]- 434.07114 196.3
[M]+ 413.09592 198.0
[M]- 413.09702 198.0
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

No patent data available for this compound.