CID 11659828

Chembl378590

Structural Information

Molecular Formula
C14H14BrNO3
SMILES
CCOC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)Br)N(C2=O)C
InChI
InChI=1S/C14H14BrNO3/c1-3-19-12(17)10-7-14(10)9-6-8(15)4-5-11(9)16(2)13(14)18/h4-6,10H,3,7H2,1-2H3/t10-,14-/m1/s1
InChIKey
FOHXDTUZECIFHO-QMTHXVAHSA-N
Compound name
ethyl (1S,2S)-5'-bromo-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.01572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02300 169.5
[M+Na]+ 346.00494 184.8
[M-H]- 322.00844 178.6
[M+NH4]+ 341.04954 187.2
[M+K]+ 361.97888 172.7
[M+H-H2O]+ 306.01298 170.2
[M+HCOO]- 368.01392 187.5
[M+CH3COO]- 382.02957 205.7
[M+Na-2H]- 343.99039 173.4
[M]+ 323.01517 193.1
[M]- 323.01627 193.1
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.