CID 15956438

Chembl204216

Structural Information

Molecular Formula

C₁₄H₁₆BrNO

SMILES

CCCCC1CC12C3=C(C=CC(=C3)Br)NC2=O

InChI

InChI=1S/C14H16BrNO/c1-2-3-4-9-8-14(9)11-7-10(15)5-6-12(11)16-13(14)17/h5-7,9H,2-4,8H2,1H3,(H,16,17)

InChIKey

BWZBCYATSZRUOG-UHFFFAOYSA-N

Compound name

5-bromo-2'-butylspiro[1H-indole-3,1'-cyclopropane]-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 293.04153 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.04881	164.4
[M+Na]+	316.03075	178.9
[M-H]-	292.03425	172.0
[M+NH4]+	311.07535	182.6
[M+K]+	332.00469	165.4
[M+H-H2O]+	276.03879	165.0
[M+HCOO]-	338.03973	181.7
[M+CH3COO]-	352.05538	178.0
[M+Na-2H]-	314.01620	169.4
[M]+	293.04098	184.6
[M]-	293.04208	184.6

Literature stripe

literature stripe

Patent stripe

patents stripe