CID 15956443

Chembl427213

Structural Information

Molecular Formula
C15H16BrNO3
SMILES
CC[C@H]1[C@@H]([C@]12C3=C(C=CC(=C3)Br)NC2=O)C(=O)OCC
InChI
InChI=1S/C15H16BrNO3/c1-3-9-12(13(18)20-4-2)15(9)10-7-8(16)5-6-11(10)17-14(15)19/h5-7,9,12H,3-4H2,1-2H3,(H,17,19)/t9-,12+,15+/m0/s1
InChIKey
WRAURMBANDRZHK-TURKWSHLSA-N
Compound name
ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.03137 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.03865 173.1
[M+Na]+ 360.02059 187.6
[M-H]- 336.02409 180.8
[M+NH4]+ 355.06519 189.7
[M+K]+ 375.99453 174.4
[M+H-H2O]+ 320.02863 173.9
[M+HCOO]- 382.02957 189.4
[M+CH3COO]- 396.04522 206.2
[M+Na-2H]- 358.00604 176.2
[M]+ 337.03082 195.4
[M]- 337.03192 195.4
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.