CID 133059671

Tert-butyl 3-amino-4-iodobenzoate

Structural Information

Molecular Formula

C₁₁H₁₄INO₂

SMILES

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

InChI

InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3

InChIKey

RRIXEALKDNUZBF-UHFFFAOYSA-N

Compound name

tert-butyl 3-amino-4-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.00693 Da
Monoisotopic Mass: 2.7
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]+	320.014206	161.8
[M+Na]+	341.996148	162.4
[M-H]-	317.999654	158.4
[M+NH4]+	337.040753	175.5
[M+K]+	357.970088	166.5
[M+H-H2O]+	302.004190	152.4
[M+HCOO]-	364.005131	178.6
[M+CH3COO]-	378.020781	197.8
[M+Na-2H]-	339.981596	153.1
[M]+	319.00638142	159.6
[M]-	319.00747858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.