CID 48223

66859-92-5

Structural Information

Molecular Formula
C14H16N2O4
SMILES
C1=CC(=C2C(=C1)C(=C(N2)C(=O)O)CCCN)CC(=O)O
InChI
InChI=1S/C14H16N2O4/c15-6-2-5-10-9-4-1-3-8(7-11(17)18)12(9)16-13(10)14(19)20/h1,3-4,16H,2,5-7,15H2,(H,17,18)(H,19,20)
InChIKey
PIXRGGVLRWHHIE-UHFFFAOYSA-N
Compound name
3-(3-aminopropyl)-7-(carboxymethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.111 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 161.9
[M+Na]+ 299.100218 169.5
[M-H]- 275.103724 161.3
[M+NH4]+ 294.144823 177.1
[M+K]+ 315.074158 164.9
[M+H-H2O]+ 259.108260 155.6
[M+HCOO]- 321.109201 180.5
[M+CH3COO]- 335.124851 195.5
[M+Na-2H]- 297.085666 162.8
[M]+ 276.11045142 162.0
[M]- 276.11154858 162.0
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

No patent data available for this compound.