CID 21119780

Xmxvmcqwnrkppq-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

CC(=O)N1C2=C(C=C(C=C2)Br)C=C1OC(=O)C

InChI

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

InChIKey

XMXVMCQWNRKPPQ-UHFFFAOYSA-N

Compound name

(1-acetyl-5-bromoindol-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.9844 Da
Monoisotopic Mass: 2.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.