CID 28690139

Tert-butyl 2-amino-4-chlorobenzoate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6H,13H2,1-3H3

InChIKey

QRIBGONDDJLXLR-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 227.0713 Da
Monoisotopic Mass: 4.3
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]+	228.07858	148.9
[M+Na]+	250.06052	157.9
[M-H]-	226.06402	152.7
[M+NH4]+	245.10512	168.1
[M+K]+	266.03446	154.5
[M+H-H2O]+	210.06856	144.5
[M+HCOO]-	272.06950	166.8
[M+CH3COO]-	286.08515	190.7
[M+Na-2H]-	248.04597	152.9
[M]+	227.07075	151.5
[M]-	227.07185	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe