CID 125511888

5-bromo-1-ethyl-3-formyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

CCN1C2=C(C=C(C=C2)Br)C(=C1C(=O)O)C=O

InChI

InChI=1S/C12H10BrNO3/c1-2-14-10-4-3-7(13)5-8(10)9(6-15)11(14)12(16)17/h3-6H,2H2,1H3,(H,16,17)

InChIKey

OFCYVRBLJQASFD-UHFFFAOYSA-N

Compound name

5-bromo-1-ethyl-3-formylindole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.9844 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]+	295.991676	155.6
[M+Na]+	317.973618	170.0
[M-H]-	293.977124	161.4
[M+NH4]+	313.018223	176.2
[M+K]+	333.947558	158.1
[M+H-H2O]+	277.981660	155.7
[M+HCOO]-	339.982601	175.9
[M+CH3COO]-	353.998251	197.0
[M+Na-2H]-	315.959066	160.4
[M]+	294.98385142	178.2
[M]-	294.98494858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.