CID 15956429

Chembl208409

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Br)NC2=O)C(=O)O
InChI
InChI=1S/C11H8BrNO3/c12-5-1-2-8-6(3-5)11(10(16)13-8)4-7(11)9(14)15/h1-3,7H,4H2,(H,13,16)(H,14,15)/t7-,11-/m1/s1
InChIKey
GDXZWAWDAWTDMV-RDDDGLTNSA-N
Compound name
(1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.96875 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.976026 156.1
[M+Na]+ 303.957968 171.0
[M-H]- 279.961474 163.0
[M+NH4]+ 299.002573 173.8
[M+K]+ 319.931908 157.9
[M+H-H2O]+ 263.966010 157.6
[M+HCOO]- 325.966951 172.4
[M+CH3COO]- 339.982601 192.9
[M+Na-2H]- 301.943416 161.5
[M]+ 280.96820142 175.4
[M]- 280.96929858 175.4
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.