CID 66831

Dimethyl 5-aminoisophthalate

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

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

InChI

InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

InChIKey

DEKPYXUDJRABNK-UHFFFAOYSA-N

Compound name

dimethyl 5-aminobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1209
Patents: 209.0688 Da
Monoisotopic Mass: 0.9
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]+	210.07608	143.9
[M+Na]+	232.05802	154.3
[M+NH4]+	227.10262	150.2
[M+K]+	248.03196	150.6
[M-H]-	208.06152	144.4
[M+Na-2H]-	230.04347	148.3
[M]+	209.06825	145.1
[M]-	209.06935	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe