CID 96734

5-bromo-3-indoleacetic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1=CC2=C(C=C1Br)C(=CN2)CC(=O)O

InChI

InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

InChIKey

WTFGHMZUJMRWBK-UHFFFAOYSA-N

Compound name

2-(5-bromo-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 312
Patents: 252.97385 Da
Monoisotopic Mass: 2.1
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]+	253.98113	147.1
[M+Na]+	275.96307	160.1
[M-H]-	251.96657	151.3
[M+NH4]+	271.00767	168.3
[M+K]+	291.93701	147.9
[M+H-H2O]+	235.97111	147.5
[M+HCOO]-	297.97205	166.4
[M+CH3COO]-	311.98770	185.6
[M+Na-2H]-	273.94852	153.6
[M]+	252.97330	166.0
[M]-	252.97440	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe