CID 4962387

62995-59-9

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)OC

InChI

InChI=1S/C12H11NO3/c1-7-10(11(14)12(15)16-2)8-5-3-4-6-9(8)13-7/h3-6,13H,1-2H3

InChIKey

YTOHHVFNEWVONJ-UHFFFAOYSA-N

Compound name

methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 217.0739 Da
Monoisotopic Mass: 2.2
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]+	218.081176	145.4
[M+Na]+	240.063118	155.2
[M-H]-	216.066624	148.2
[M+NH4]+	235.107723	165.0
[M+K]+	256.037058	152.2
[M+H-H2O]+	200.071160	139.4
[M+HCOO]-	262.072101	167.3
[M+CH3COO]-	276.087751	185.3
[M+Na-2H]-	238.048566	149.4
[M]+	217.07335142	148.4
[M]-	217.07444858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe