CID 15956441

Chembl208357

Structural Information

Molecular Formula
C13H12BrNO2S
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)Br)NC2=S
InChI
InChI=1S/C13H12BrNO2S/c1-2-17-11(16)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)18/h3-5,9H,2,6H2,1H3,(H,15,18)/t9-,13-/m1/s1
InChIKey
UVNKPCDPYWLPFC-NOZJJQNGSA-N
Compound name
ethyl (1'S,3S)-5-bromo-2-sulfanylidenespiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.9772 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.98448 158.1
[M+Na]+ 347.96642 173.1
[M-H]- 323.96992 165.9
[M+NH4]+ 343.01102 175.8
[M+K]+ 363.94036 159.9
[M+H-H2O]+ 307.97446 159.8
[M+HCOO]- 369.97540 170.8
[M+CH3COO]- 383.99105 172.0
[M+Na-2H]- 345.95187 161.8
[M]+ 324.97665 180.7
[M]- 324.97775 180.7
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.