CID 15956407

Chembl205560

Structural Information

Molecular Formula
C13H13NO3
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=CC=CC=C3NC2=O
InChI
InChI=1S/C13H13NO3/c1-2-17-11(15)9-7-13(9)8-5-3-4-6-10(8)14-12(13)16/h3-6,9H,2,7H2,1H3,(H,14,16)/t9-,13-/m1/s1
InChIKey
YWDXJHCEEUYKQN-NOZJJQNGSA-N
Compound name
ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

231.08954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 154.3
[M+Na]+ 254.07876 165.3
[M-H]- 230.08226 159.4
[M+NH4]+ 249.12336 170.7
[M+K]+ 270.05270 160.7
[M+H-H2O]+ 214.08680 148.9
[M+HCOO]- 276.08774 173.5
[M+CH3COO]- 290.10339 189.6
[M+Na-2H]- 252.06421 158.7
[M]+ 231.08899 157.6
[M]- 231.09009 157.6
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

patents stripe