CID 15956398

Chembl378966

Structural Information

Molecular Formula
C20H14ClN3O
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC(=N4)C5=CC=CC=N5
InChI
InChI=1S/C20H14ClN3O/c21-12-7-8-16-13(10-12)20(19(25)24-16)11-14(20)15-5-3-6-18(23-15)17-4-1-2-9-22-17/h1-10,14H,11H2,(H,24,25)/t14-,20-/m1/s1
InChIKey
PVUDHAKHFHXHKR-JLTOFOAXSA-N
Compound name
(2'S,3S)-5-chloro-2'-(6-pyridin-2-ylpyridin-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.08255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08983 185.8
[M+Na]+ 370.07177 198.4
[M-H]- 346.07527 193.5
[M+NH4]+ 365.11637 195.1
[M+K]+ 386.04571 189.2
[M+H-H2O]+ 330.07981 175.9
[M+HCOO]- 392.08075 198.9
[M+CH3COO]- 406.09640 195.4
[M+Na-2H]- 368.05722 188.7
[M]+ 347.08200 188.0
[M]- 347.08310 188.0
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.