CID 118505

N-acetyl-5-bromoindolyl acetate

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

CC(=O)N1C=C(C2=C1C=CC(=C2)Br)OC(=O)C

InChI

InChI=1S/C12H10BrNO3/c1-7(15)14-6-12(17-8(2)16)10-5-9(13)3-4-11(10)14/h3-6H,1-2H3

InChIKey

XJRIDJAGAYGJCK-UHFFFAOYSA-N

Compound name

(1-acetyl-5-bromoindol-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2654
Patents: 294.9844 Da
Monoisotopic Mass: 2.3
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]+	295.991676	156.0
[M+Na]+	317.973618	169.9
[M-H]-	293.977124	163.0
[M+NH4]+	313.018223	177.1
[M+K]+	333.947558	159.4
[M+H-H2O]+	277.981660	156.0
[M+HCOO]-	339.982601	176.9
[M+CH3COO]-	353.998251	197.8
[M+Na-2H]-	315.959066	160.8
[M]+	294.98385142	179.3
[M]-	294.98494858	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe