CID 20550581

2108118-84-7

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

COC(=O)C(CC1=CNC2=C1C=CC(=C2)Cl)N

InChI

InChI=1S/C12H13ClN2O2/c1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11/h2-3,5-6,10,15H,4,14H2,1H3

InChIKey

AZUIHHFJJLNGRQ-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(6-chloro-1H-indol-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.06656 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.073836	154.6
[M+Na]+	275.055778	164.1
[M-H]-	251.059284	156.6
[M+NH4]+	270.100383	173.2
[M+K]+	291.029718	158.9
[M+H-H2O]+	235.063820	149.0
[M+HCOO]-	297.064761	171.9
[M+CH3COO]-	311.080411	192.2
[M+Na-2H]-	273.041226	157.5
[M]+	252.06601142	157.2
[M]-	252.06710858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe