CID 15956369

Chembl208237

Structural Information

Molecular Formula
C18H12ClNOS
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C18H12ClNOS/c19-11-5-6-14-12(8-11)18(17(21)20-14)9-13(18)16-7-10-3-1-2-4-15(10)22-16/h1-8,13H,9H2,(H,20,21)/t13-,18-/m1/s1
InChIKey
IXHXIWZEMWPUHQ-FZKQIMNGSA-N
Compound name
(2'S,3S)-2'-(1-benzothiophen-2-yl)-5-chlorospiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04008 168.2
[M+Na]+ 348.02202 183.3
[M-H]- 324.02552 177.8
[M+NH4]+ 343.06662 185.5
[M+K]+ 363.99596 175.1
[M+H-H2O]+ 308.03006 164.0
[M+HCOO]- 370.03100 180.7
[M+CH3COO]- 384.04665 180.9
[M+Na-2H]- 346.00747 170.2
[M]+ 325.03225 175.7
[M]- 325.03335 175.7
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.