CID 76846748

7-bromo-1h-indole-4-carboxylic acid

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1=CC(=C2C(=C1C(=O)O)C=CN2)Br

InChI

InChI=1S/C9H6BrNO2/c10-7-2-1-6(9(12)13)5-3-4-11-8(5)7/h1-4,11H,(H,12,13)

InChIKey

JRDFMAXJWUPBNT-UHFFFAOYSA-N

Compound name

7-bromo-1H-indole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.95819 Da
Monoisotopic Mass: 2.3
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]+	239.965466	142.4
[M+Na]+	261.947408	155.9
[M-H]-	237.950914	146.8
[M+NH4]+	256.992013	164.1
[M+K]+	277.921348	143.8
[M+H-H2O]+	221.955450	143.1
[M+HCOO]-	283.956391	162.0
[M+CH3COO]-	297.972041	182.8
[M+Na-2H]-	259.932856	149.5
[M]+	238.95764142	161.0
[M]-	238.95873858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe