CID 15956414

Chembl205555

Structural Information

Molecular Formula
C13H12N2O5
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C13H12N2O5/c1-2-20-11(16)9-6-13(9)8-5-7(15(18)19)3-4-10(8)14-12(13)17/h3-5,9H,2,6H2,1H3,(H,14,17)/t9-,13-/m1/s1
InChIKey
LAEQPFITVBQUGD-NOZJJQNGSA-N
Compound name
ethyl (1'S,3S)-5-nitro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.07462 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08190 157.3
[M+Na]+ 299.06384 167.0
[M-H]- 275.06734 162.4
[M+NH4]+ 294.10844 170.9
[M+K]+ 315.03778 158.5
[M+H-H2O]+ 259.07188 156.8
[M+HCOO]- 321.07282 177.2
[M+CH3COO]- 335.08847 191.7
[M+Na-2H]- 297.04929 163.6
[M]+ 276.07407 159.5
[M]- 276.07517 159.5
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.