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]+ 277.11828 161.9
[M+Na]+ 299.10022 169.5
[M-H]- 275.10372 161.3
[M+NH4]+ 294.14482 177.1
[M+K]+ 315.07416 164.9
[M+H-H2O]+ 259.10826 155.6
[M+HCOO]- 321.10920 180.5
[M+CH3COO]- 335.12485 195.5
[M+Na-2H]- 297.08567 162.8
[M]+ 276.11045 162.0
[M]- 276.11155 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.