CID 2756841

2-(4-bromobenzoyl)-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₀BrNO₃

SMILES

C1=CC=C2C(=C1)C(=C(N2)C(=O)C3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C16H10BrNO3/c17-10-7-5-9(6-8-10)15(19)14-13(16(20)21)11-3-1-2-4-12(11)18-14/h1-8,18H,(H,20,21)

InChIKey

UFKJOCIYQJRAPU-UHFFFAOYSA-N

Compound name

2-(4-bromobenzoyl)-1H-indole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.9844 Da
Monoisotopic Mass: 3.9
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]+	343.991676	170.4
[M+Na]+	365.973618	182.2
[M-H]-	341.977124	177.6
[M+NH4]+	361.018223	187.5
[M+K]+	381.947558	169.5
[M+H-H2O]+	325.981660	169.8
[M+HCOO]-	387.982601	188.3
[M+CH3COO]-	401.998251	183.5
[M+Na-2H]-	363.959066	174.2
[M]+	342.98385142	189.3
[M]-	342.98494858	189.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.