CID 58057832

Tert-butyl 4-amino-3-chlorobenzoate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

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

InChI

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

InChIKey

SNKUZMHLUVIFAR-UHFFFAOYSA-N

Compound name

tert-butyl 4-amino-3-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 227.0713 Da
Monoisotopic Mass: 3.1
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]+	228.078576	148.9
[M+Na]+	250.060518	157.9
[M-H]-	226.064024	152.7
[M+NH4]+	245.105123	168.1
[M+K]+	266.034458	154.5
[M+H-H2O]+	210.068560	144.5
[M+HCOO]-	272.069501	166.8
[M+CH3COO]-	286.085151	190.7
[M+Na-2H]-	248.045966	152.9
[M]+	227.07075142	151.5
[M]-	227.07184858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe