CID 15956354

Chembl206882

Structural Information

Molecular Formula
C15H16BrNO3
SMILES
CCOC(=O)[C@@H]1[C@@]2(C1(C)C)C3=C(C=CC(=C3)Br)NC2=O
InChI
InChI=1S/C15H16BrNO3/c1-4-20-12(18)11-14(2,3)15(11)9-7-8(16)5-6-10(9)17-13(15)19/h5-7,11H,4H2,1-3H3,(H,17,19)/t11-,15-/m0/s1
InChIKey
DTRZQYKSZSRFCS-NHYWBVRUSA-N
Compound name
ethyl (1'S,3R)-5-bromo-2',2'-dimethyl-2-oxospiro[1H-indole-3,3'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.03137 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.03865 171.3
[M+Na]+ 360.02059 186.5
[M-H]- 336.02409 179.3
[M+NH4]+ 355.06519 189.7
[M+K]+ 375.99453 174.2
[M+H-H2O]+ 320.02863 173.2
[M+HCOO]- 382.02957 187.3
[M+CH3COO]- 396.04522 205.9
[M+Na-2H]- 358.00604 175.7
[M]+ 337.03082 194.3
[M]- 337.03192 194.3
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.