CID 15956384

Chembl206959

Structural Information

Molecular Formula
C15H11ClN2O2
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=[N+]4[O-]
InChI
InChI=1S/C15H11ClN2O2/c16-9-4-5-12-10(7-9)15(14(19)17-12)8-11(15)13-3-1-2-6-18(13)20/h1-7,11H,8H2,(H,17,19)/t11-,15-/m1/s1
InChIKey
XKZRRSPTMHNVJI-IAQYHMDHSA-N
Compound name
(2'S,3S)-5-chloro-2'-(1-oxidopyridin-1-ium-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.0509 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.058176 162.0
[M+Na]+ 309.040118 173.8
[M-H]- 285.043624 167.2
[M+NH4]+ 304.084723 174.5
[M+K]+ 325.014058 161.8
[M+H-H2O]+ 269.048160 159.7
[M+HCOO]- 331.049101 175.8
[M+CH3COO]- 345.064751 189.0
[M+Na-2H]- 307.025566 168.2
[M]+ 286.05035142 162.2
[M]- 286.05144858 162.2
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.