CID 15956436

Chembl203625

Structural Information

Molecular Formula
C15H16BrNO2
SMILES
CCCCC(=O)[C@H]1C[C@@]12C3=C(C=CC(=C3)Br)NC2=O
InChI
InChI=1S/C15H16BrNO2/c1-2-3-4-13(18)11-8-15(11)10-7-9(16)5-6-12(10)17-14(15)19/h5-7,11H,2-4,8H2,1H3,(H,17,19)/t11-,15-/m1/s1
InChIKey
KZIAPDCFFSSLEU-IAQYHMDHSA-N
Compound name
(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.03644 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04372 170.6
[M+Na]+ 344.02566 184.5
[M-H]- 320.02916 178.0
[M+NH4]+ 339.07026 187.6
[M+K]+ 359.99960 171.0
[M+H-H2O]+ 304.03370 171.2
[M+HCOO]- 366.03464 186.9
[M+CH3COO]- 380.05029 203.8
[M+Na-2H]- 342.01111 174.2
[M]+ 321.03589 191.3
[M]- 321.03699 191.3
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.