CID 15956410

Chembl377257

Structural Information

Molecular Formula
C13H12INO3
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)I)NC2=O
InChI
InChI=1S/C13H12INO3/c1-2-18-11(16)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)17/h3-5,9H,2,6H2,1H3,(H,15,17)/t9-,13-/m1/s1
InChIKey
UNNMUFIGEHHPBI-NOZJJQNGSA-N
Compound name
ethyl (1'S,3S)-5-iodo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.98618 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.99346 160.5
[M+Na]+ 379.97540 165.0
[M-H]- 355.97890 158.9
[M+NH4]+ 375.02000 171.7
[M+K]+ 395.94934 165.8
[M+H-H2O]+ 339.98344 151.9
[M+HCOO]- 401.98438 174.7
[M+CH3COO]- 416.00003 201.0
[M+Na-2H]- 377.96085 153.0
[M]+ 356.98563 161.6
[M]- 356.98673 161.6
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.