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]+ 281.97603 156.1
[M+Na]+ 303.95797 171.0
[M-H]- 279.96147 163.0
[M+NH4]+ 299.00257 173.8
[M+K]+ 319.93191 157.9
[M+H-H2O]+ 263.96601 157.6
[M+HCOO]- 325.96695 172.4
[M+CH3COO]- 339.98260 192.9
[M+Na-2H]- 301.94342 161.5
[M]+ 280.96820 175.4
[M]- 280.96930 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.