CID 22485694

50536-58-8

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

CC1=C(C=CC2=C1C=C(N2)C(=O)O)Br

InChI

InChI=1S/C10H8BrNO2/c1-5-6-4-9(10(13)14)12-8(6)3-2-7(5)11/h2-4,12H,1H3,(H,13,14)

InChIKey

TXEKYQYWSFKBJD-UHFFFAOYSA-N

Compound name

5-bromo-4-methyl-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 252.97385 Da
Monoisotopic Mass: 3.0
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	146.7
[M+Na]+	275.96307	160.6
[M-H]-	251.96657	151.2
[M+NH4]+	271.00767	168.1
[M+K]+	291.93701	148.3
[M+H-H2O]+	235.97111	147.3
[M+HCOO]-	297.97205	165.9
[M+CH3COO]-	311.98770	186.8
[M+Na-2H]-	273.94852	152.6
[M]+	252.97330	165.9
[M]-	252.97440	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe