CID 70225060

3-(2-methoxy-2-oxoethyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

COC(=O)CC1=C(NC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C12H11NO4/c1-17-10(14)6-8-7-4-2-3-5-9(7)13-11(8)12(15)16/h2-5,13H,6H2,1H3,(H,15,16)

InChIKey

UFNYAHNUFYEDHB-UHFFFAOYSA-N

Compound name

3-(2-methoxy-2-oxoethyl)-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 233.0688 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]+	234.076076	148.7
[M+Na]+	256.058018	157.9
[M-H]-	232.061524	150.1
[M+NH4]+	251.102623	166.9
[M+K]+	272.031958	154.7
[M+H-H2O]+	216.066060	142.8
[M+HCOO]-	278.067001	169.3
[M+CH3COO]-	292.082651	185.0
[M+Na-2H]-	254.043466	152.4
[M]+	233.06825142	151.3
[M]-	233.06934858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe