CID 15956402

Chembl204422

Structural Information

Molecular Formula
C19H17ClN2O
SMILES
CC1([C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC(=N4)C=C)C
InChI
InChI=1S/C19H17ClN2O/c1-4-12-6-5-7-15(21-12)16-18(2,3)19(16)13-10-11(20)8-9-14(13)22-17(19)23/h4-10,16H,1H2,2-3H3,(H,22,23)/t16-,19-/m0/s1
InChIKey
OLPWFQJKAVAGGV-LPHOPBHVSA-N
Compound name
(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.10294 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.110216 178.2
[M+Na]+ 347.092158 192.0
[M-H]- 323.095664 185.1
[M+NH4]+ 342.136763 192.6
[M+K]+ 363.066098 183.7
[M+H-H2O]+ 307.100200 171.5
[M+HCOO]- 369.101141 191.4
[M+CH3COO]- 383.116791 189.3
[M+Na-2H]- 345.077606 180.6
[M]+ 324.10239142 182.6
[M]- 324.10348858 182.6
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.