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-ethenylpyridin-2-yl)-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]+ 325.11022 178.2
[M+Na]+ 347.09216 192.0
[M-H]- 323.09566 185.1
[M+NH4]+ 342.13676 192.6
[M+K]+ 363.06610 183.7
[M+H-H2O]+ 307.10020 171.5
[M+HCOO]- 369.10114 191.4
[M+CH3COO]- 383.11679 189.3
[M+Na-2H]- 345.07761 180.6
[M]+ 324.10239 182.6
[M]- 324.10349 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.