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]+ 257.09206 159.4
[M+Na]+ 279.07400 177.0
[M-H]- 255.07750 165.5
[M+NH4]+ 274.11860 175.0
[M+K]+ 295.04794 166.7
[M+H-H2O]+ 239.08204 150.4
[M+HCOO]- 301.08298 176.8
[M+CH3COO]- 315.09863 205.4
[M+Na-2H]- 277.05945 164.1
[M]+ 256.08423 159.8
[M]- 256.08533 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.