CID 15956366

Chembl205882

Structural Information

Molecular Formula
C14H9BrClNOS
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC(=CS4)Br
InChI
InChI=1S/C14H9BrClNOS/c15-7-3-12(19-6-7)10-5-14(10)9-4-8(16)1-2-11(9)17-13(14)18/h1-4,6,10H,5H2,(H,17,18)/t10-,14-/m1/s1
InChIKey
KHILGSIRKVPAGS-QMTHXVAHSA-N
Compound name
(2'S,3S)-2'-(4-bromothiophen-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

352.92767 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.93495 161.4
[M+Na]+ 375.91689 179.1
[M-H]- 351.92039 172.7
[M+NH4]+ 370.96149 180.7
[M+K]+ 391.89083 164.8
[M+H-H2O]+ 335.92493 164.4
[M+HCOO]- 397.92587 172.6
[M+CH3COO]- 411.94152 176.3
[M+Na-2H]- 373.90234 164.1
[M]+ 352.92712 184.9
[M]- 352.92822 184.9
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.