CID 4589028

51584-18-0

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

CN1C=C(C2=CC=CC=C21)C(=O)C(=O)O

InChI

InChI=1S/C11H9NO3/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12/h2-6H,1H3,(H,14,15)

InChIKey

UJQAQVXJQOQUEK-UHFFFAOYSA-N

Compound name

2-(1-methylindol-3-yl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 203.05824 Da
Monoisotopic Mass: 1.7
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]+	204.065516	140.3
[M+Na]+	226.047458	150.5
[M-H]-	202.050964	143.3
[M+NH4]+	221.092063	160.5
[M+K]+	242.021398	147.7
[M+H-H2O]+	186.055500	134.6
[M+HCOO]-	248.056441	162.6
[M+CH3COO]-	262.072091	183.0
[M+Na-2H]-	224.032906	145.0
[M]+	203.05769142	143.1
[M]-	203.05878858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe