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

54
Patents

247.08446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.5
[M+Na]+ 270.07368 162.1
[M-H]- 246.07718 154.6
[M+NH4]+ 265.11828 171.0
[M+K]+ 286.04762 158.7
[M+H-H2O]+ 230.08172 147.3
[M+HCOO]- 292.08266 173.6
[M+CH3COO]- 306.09831 188.0
[M+Na-2H]- 268.05913 156.6
[M]+ 247.08391 156.3
[M]- 247.08501 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