CID 2724382

2382-80-1

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C
InChI
InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKey
KQGQONPKSKUHHT-AWEZNQCLSA-N
Compound name
ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

106
Patents

274.13174 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.139016 164.1
[M+Na]+ 297.120958 170.3
[M-H]- 273.124464 166.0
[M+NH4]+ 292.165563 180.6
[M+K]+ 313.094898 167.2
[M+H-H2O]+ 257.129000 156.9
[M+HCOO]- 319.129941 184.9
[M+CH3COO]- 333.145591 198.4
[M+Na-2H]- 295.106406 166.5
[M]+ 274.13119142 166.2
[M]- 274.13228858 166.2
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

patents stripe