CID 137941471

Tert-butyl 2-(4-amino-2-chlorophenoxy)acetate

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₃

SMILES

CC(C)(C)OC(=O)COC1=C(C=C(C=C1)N)Cl

InChI

InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(15)7-16-10-5-4-8(14)6-9(10)13/h4-6H,7,14H2,1-3H3

InChIKey

PUBMAYQQXPPSGK-UHFFFAOYSA-N

Compound name

tert-butyl 2-(4-amino-2-chlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.08188 Da
Monoisotopic Mass: 2.8
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]+	258.089156	156.4
[M+Na]+	280.071098	164.8
[M-H]-	256.074604	160.0
[M+NH4]+	275.115703	174.3
[M+K]+	296.045038	161.8
[M+H-H2O]+	240.079140	151.5
[M+HCOO]-	302.080081	174.2
[M+CH3COO]-	316.095731	195.8
[M+Na-2H]-	278.056546	160.0
[M]+	257.08133142	160.9
[M]-	257.08242858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.