CID 15956422

Chembl378625

Structural Information

Molecular Formula
C14H14BrNO3
SMILES
CCOC(=O)[C@]1(C[C@@]12C3=C(C=CC(=C3)Br)NC2=O)C
InChI
InChI=1S/C14H14BrNO3/c1-3-19-12(18)13(2)7-14(13)9-6-8(15)4-5-10(9)16-11(14)17/h4-6H,3,7H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
InChIKey
ZEXNUKPCLKNTAG-KGLIPLIRSA-N
Compound name
ethyl (1'S,3R)-5-bromo-1'-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.01572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02300 168.3
[M+Na]+ 346.00494 183.2
[M-H]- 322.00844 176.2
[M+NH4]+ 341.04954 187.0
[M+K]+ 361.97888 171.2
[M+H-H2O]+ 306.01298 170.2
[M+HCOO]- 368.01392 184.7
[M+CH3COO]- 382.02957 202.2
[M+Na-2H]- 343.99039 173.7
[M]+ 323.01517 190.7
[M]- 323.01627 190.7
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.