CID 29684

19616-00-3

Structural Information

Molecular Formula
C17H17N3O2
SMILES
C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CCN)N
InChI
InChI=1S/C17H17N3O2/c18-8-7-12-10-20-16-6-5-14(9-15(12)16)22-17(21)11-1-3-13(19)4-2-11/h1-6,9-10,20H,7-8,18-19H2
InChIKey
OIBPHEVIQQAKLT-UHFFFAOYSA-N
Compound name
[3-(2-aminoethyl)-1H-indol-5-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13936 167.1
[M+Na]+ 318.12130 175.1
[M-H]- 294.12480 172.0
[M+NH4]+ 313.16590 182.3
[M+K]+ 334.09524 169.3
[M+H-H2O]+ 278.12934 159.0
[M+HCOO]- 340.13028 190.1
[M+CH3COO]- 354.14593 178.2
[M+Na-2H]- 316.10675 170.5
[M]+ 295.13153 166.3
[M]- 295.13263 166.3
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

No patent data available for this compound.