CID 15956411

Chembl205601

Structural Information

Molecular Formula
C14H12N2O3
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)C#N)NC2=O
InChI
InChI=1S/C14H12N2O3/c1-2-19-12(17)10-6-14(10)9-5-8(7-15)3-4-11(9)16-13(14)18/h3-5,10H,2,6H2,1H3,(H,16,18)/t10-,14-/m1/s1
InChIKey
OKKVJFOYRQOFSD-QMTHXVAHSA-N
Compound name
ethyl (1'S,3S)-5-cyano-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.08478 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.092056 159.4
[M+Na]+ 279.073998 177.0
[M-H]- 255.077504 165.5
[M+NH4]+ 274.118603 175.0
[M+K]+ 295.047938 166.7
[M+H-H2O]+ 239.082040 150.4
[M+HCOO]- 301.082981 176.8
[M+CH3COO]- 315.098631 205.4
[M+Na-2H]- 277.059446 164.1
[M]+ 256.08423142 159.8
[M]- 256.08532858 159.8
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.