CID 15956389

Chembl203465

Structural Information

Molecular Formula
C17H12ClN3OS
SMILES
CSC1=C(C=CC(=N1)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O)C#N
InChI
InChI=1S/C17H12ClN3OS/c1-23-15-9(8-19)2-4-14(20-15)12-7-17(12)11-6-10(18)3-5-13(11)21-16(17)22/h2-6,12H,7H2,1H3,(H,21,22)/t12-,17-/m1/s1
InChIKey
PJOFBKKJKSRZDZ-SJKOYZFVSA-N
Compound name
6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.03897 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04625 176.8
[M+Na]+ 364.02819 196.7
[M-H]- 340.03169 184.0
[M+NH4]+ 359.07279 189.8
[M+K]+ 380.00213 183.5
[M+H-H2O]+ 324.03623 167.2
[M+HCOO]- 386.03717 185.5
[M+CH3COO]- 400.05282 187.8
[M+Na-2H]- 362.01364 178.9
[M]+ 341.03842 179.3
[M]- 341.03952 179.3
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.