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]+ 263.102646 157.4
[M+Na]+ 285.084588 165.4
[M-H]- 261.088094 157.0
[M+NH4]+ 280.129193 173.1
[M+K]+ 301.058528 161.0
[M+H-H2O]+ 245.092630 151.2
[M+HCOO]- 307.093571 176.3
[M+CH3COO]- 321.109221 192.5
[M+Na-2H]- 283.070036 158.8
[M]+ 262.09482142 157.1
[M]- 262.09591858 157.1
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.