CID 3649549

5-bromo-4-chloro-1h-indol-3-yl octanoate

Structural Information

Molecular Formula

C₁₆H₁₉BrClNO₂

SMILES

CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl

InChI

InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3

InChIKey

QTWMXGHFXBQNEJ-UHFFFAOYSA-N

Compound name

(5-bromo-4-chloro-1H-indol-3-yl) octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 103
Patents: 371.02878 Da
Monoisotopic Mass: 6.1
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]+	372.03606	179.4
[M+Na]+	394.01800	192.2
[M-H]-	370.02150	184.0
[M+NH4]+	389.06260	197.9
[M+K]+	409.99194	177.6
[M+H-H2O]+	354.02604	179.2
[M+HCOO]-	416.02698	193.6
[M+CH3COO]-	430.04263	208.6
[M+Na-2H]-	392.00345	182.1
[M]+	371.02823	204.0
[M]-	371.02933	204.0

Literature stripe

literature stripe

Patent stripe

patents stripe