CID 71987

Indorenate

Structural Information

Molecular Formula
C13H16N2O3
SMILES
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC
InChI
InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3
InChIKey
YFEDJMLMWJSRJJ-UHFFFAOYSA-N
Compound name
methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

228
Patents

248.11609 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 155.5
[M+Na]+ 271.105308 163.6
[M-H]- 247.108814 157.5
[M+NH4]+ 266.149913 173.3
[M+K]+ 287.079248 160.6
[M+H-H2O]+ 231.113350 148.8
[M+HCOO]- 293.114291 177.3
[M+CH3COO]- 307.129941 193.6
[M+Na-2H]- 269.090756 158.5
[M]+ 248.11554142 157.8
[M]- 248.11663858 157.8
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