CID 15956421

Chembl208404

Structural Information

Molecular Formula
C18H14BrNO3
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Br)NC2=O)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C18H14BrNO3/c19-12-6-7-15-13(8-12)18(17(22)20-15)9-14(18)16(21)23-10-11-4-2-1-3-5-11/h1-8,14H,9-10H2,(H,20,22)/t14-,18-/m1/s1
InChIKey
IFWNSOOZKNUHBR-RDTXWAMCSA-N
Compound name
benzyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.01572 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02300 181.2
[M+Na]+ 394.00494 194.5
[M-H]- 370.00844 191.4
[M+NH4]+ 389.04954 195.7
[M+K]+ 409.97888 181.7
[M+H-H2O]+ 354.01298 181.1
[M+HCOO]- 416.01392 198.2
[M+CH3COO]- 430.02957 193.6
[M+Na-2H]- 391.99039 185.2
[M]+ 371.01517 201.7
[M]- 371.01627 201.7
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.