CID 3807073

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

Structural Information

Molecular Formula
C13H13NO4
SMILES
CCOC(=O)CC1=C(NC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-2-18-11(15)7-9-8-5-3-4-6-10(8)14-12(9)13(16)17/h3-6,14H,2,7H2,1H3,(H,16,17)
InChIKey
KQSJKIFUOUFTQO-UHFFFAOYSA-N
Compound name
3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

247.08446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 153.5
[M+Na]+ 270.073678 162.1
[M-H]- 246.077184 154.6
[M+NH4]+ 265.118283 171.0
[M+K]+ 286.047618 158.7
[M+H-H2O]+ 230.081720 147.3
[M+HCOO]- 292.082661 173.6
[M+CH3COO]- 306.098311 188.0
[M+Na-2H]- 268.059126 156.6
[M]+ 247.08391142 156.3
[M]- 247.08500858 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe