CID 169314

4-(2-carboxyindol-3-yl)butyric acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)CCCC(=O)O
InChI
InChI=1S/C13H13NO4/c15-11(16)7-3-5-9-8-4-1-2-6-10(8)14-12(9)13(17)18/h1-2,4,6,14H,3,5,7H2,(H,15,16)(H,17,18)
InChIKey
IAFOXRHFSQERNU-UHFFFAOYSA-N
Compound name
3-(3-carboxypropyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

22
Patents

247.08446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.7
[M+Na]+ 270.07368 161.8
[M-H]- 246.07718 153.4
[M+NH4]+ 265.11828 170.4
[M+K]+ 286.04762 157.5
[M+H-H2O]+ 230.08172 147.7
[M+HCOO]- 292.08266 172.3
[M+CH3COO]- 306.09831 186.3
[M+Na-2H]- 268.05913 156.3
[M]+ 247.08391 154.8
[M]- 247.08501 154.8
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