CID 2794913

108273-71-8

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₃

SMILES

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CCl

InChI

InChI=1S/C14H15ClN2O3/c1-20-14(19)12(17-13(18)7-15)6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,12,16H,6-7H2,1H3,(H,17,18)

InChIKey

KDURQOJTVSURJA-UHFFFAOYSA-N

Compound name

methyl 2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.07712 Da
Monoisotopic Mass: 2.0
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]+	295.084396	165.4
[M+Na]+	317.066338	173.0
[M-H]-	293.069844	167.4
[M+NH4]+	312.110943	182.1
[M+K]+	333.040278	168.2
[M+H-H2O]+	277.074380	159.1
[M+HCOO]-	339.075321	182.1
[M+CH3COO]-	353.090971	199.1
[M+Na-2H]-	315.051786	168.0
[M]+	294.07657142	169.4
[M]-	294.07766858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe