CID 29115

3-(2-aminoethyl)indol-5-ol benzoate monoacetate

Structural Information

Molecular Formula
C17H16N2O2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)NC=C3CCN
InChI
InChI=1S/C17H16N2O2/c18-9-8-13-11-19-16-7-6-14(10-15(13)16)21-17(20)12-4-2-1-3-5-12/h1-7,10-11,19H,8-9,18H2
InChIKey
UMYIDFAIIGJMKV-UHFFFAOYSA-N
Compound name
[3-(2-aminoethyl)-1H-indol-5-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

280.1212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 163.8
[M+Na]+ 303.110418 171.8
[M-H]- 279.113924 168.8
[M+NH4]+ 298.155023 179.9
[M+K]+ 319.084358 166.2
[M+H-H2O]+ 263.118460 155.7
[M+HCOO]- 325.119401 186.4
[M+CH3COO]- 339.135051 175.3
[M+Na-2H]- 301.095866 168.2
[M]+ 280.12065142 164.1
[M]- 280.12174858 164.1
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

patents stripe