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
1
Annotation Hits

44
References

47
Patents

248.11609 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 155.5
[M+Na]+ 271.10531 163.6
[M-H]- 247.10881 157.5
[M+NH4]+ 266.14991 173.3
[M+K]+ 287.07925 160.6
[M+H-H2O]+ 231.11335 148.8
[M+HCOO]- 293.11429 177.3
[M+CH3COO]- 307.12994 193.6
[M+Na-2H]- 269.09076 158.5
[M]+ 248.11554 157.8
[M]- 248.11664 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