CID 48224

66859-93-6

Structural Information

Molecular Formula
C13H14N2O4
SMILES
C1=CC(=C2C(=C1)C(=C(N2)C(=O)O)CCN)CC(=O)O
InChI
InChI=1S/C13H14N2O4/c14-5-4-9-8-3-1-2-7(6-10(16)17)11(8)15-12(9)13(18)19/h1-3,15H,4-6,14H2,(H,16,17)(H,18,19)
InChIKey
LINUKBJZIVWBQI-UHFFFAOYSA-N
Compound name
3-(2-aminoethyl)-7-(carboxymethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 158.2
[M+Na]+ 285.08459 167.2
[M+NH4]+ 280.12919 163.0
[M+K]+ 301.05853 165.8
[M-H]- 261.08809 156.7
[M+Na-2H]- 283.07004 159.8
[M]+ 262.09482 158.4
[M]- 262.09592 158.4
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.