CID 246927

6628-34-8

Structural Information

Molecular Formula
C13H13NO3
SMILES
CCOC(=O)C(=O)C1=C(NC2=CC=CC=C21)C
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)12(15)11-8(2)14-10-7-5-4-6-9(10)11/h4-7,14H,3H2,1-2H3
InChIKey
RDKVWTARRVILKC-UHFFFAOYSA-N
Compound name
ethyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

231.08954 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 150.1
[M+Na]+ 254.078758 159.5
[M-H]- 230.082264 152.8
[M+NH4]+ 249.123363 169.2
[M+K]+ 270.052698 156.2
[M+H-H2O]+ 214.086800 144.0
[M+HCOO]- 276.087741 171.7
[M+CH3COO]- 290.103391 188.3
[M+Na-2H]- 252.064206 153.6
[M]+ 231.08899142 153.5
[M]- 231.09008858 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe