CID 15956417

Chembl437701

Structural Information

Molecular Formula
C13H12BrNO3
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC=C3Br)NC2=O
InChI
InChI=1S/C13H12BrNO3/c1-2-18-11(16)7-6-13(7)10-8(14)4-3-5-9(10)15-12(13)17/h3-5,7H,2,6H2,1H3,(H,15,17)/t7-,13+/m1/s1
InChIKey
UUSGCANMUHGPRL-UHLUBPPHSA-N
Compound name
ethyl (1'S,3S)-4-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.00006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00734 165.4
[M+Na]+ 331.98928 180.0
[M-H]- 307.99278 173.2
[M+NH4]+ 327.03388 182.8
[M+K]+ 347.96322 167.3
[M+H-H2O]+ 291.99732 166.3
[M+HCOO]- 353.99826 182.5
[M+CH3COO]- 368.01391 199.8
[M+Na-2H]- 329.97473 170.1
[M]+ 308.99951 186.8
[M]- 309.00061 186.8
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.