CID 129948801

1227577-16-3

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

C1=CC(=C2C(=C1O)C(=CN2)CC(=O)O)Br

InChI

InChI=1S/C10H8BrNO3/c11-6-1-2-7(13)9-5(3-8(14)15)4-12-10(6)9/h1-2,4,12-13H,3H2,(H,14,15)

InChIKey

IGSGJSSTEXNNDJ-UHFFFAOYSA-N

Compound name

2-(7-bromo-4-hydroxy-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.96875 Da
Monoisotopic Mass: 1.8
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]+	269.976026	150.0
[M+Na]+	291.957968	163.1
[M-H]-	267.961474	153.1
[M+NH4]+	287.002573	169.9
[M+K]+	307.931908	150.5
[M+H-H2O]+	251.966010	150.5
[M+HCOO]-	313.966951	167.8
[M+CH3COO]-	327.982601	186.5
[M+Na-2H]-	289.943416	155.4
[M]+	268.96820142	168.7
[M]-	268.96929858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.