CID 177800363

Methyl 2-(3-amino-5-ethynylphenoxy)acetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

COC(=O)COC1=CC(=CC(=C1)N)C#C

InChI

InChI=1S/C11H11NO3/c1-3-8-4-9(12)6-10(5-8)15-7-11(13)14-2/h1,4-6H,7,12H2,2H3

InChIKey

CUVAXHVOGWSHGV-UHFFFAOYSA-N

Compound name

methyl 2-(3-amino-5-ethynylphenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.0739 Da
Monoisotopic Mass: 1.4
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]+	206.081176	145.6
[M+Na]+	228.063118	155.5
[M-H]-	204.066624	147.5
[M+NH4]+	223.107723	162.1
[M+K]+	244.037058	152.5
[M+H-H2O]+	188.071160	133.5
[M+HCOO]-	250.072101	163.9
[M+CH3COO]-	264.087751	195.1
[M+Na-2H]-	226.048566	148.3
[M]+	205.07335142	141.7
[M]-	205.07444858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.