CID 228014

Dimethyl 2-acetamidoterephthalate

Structural Information

Molecular Formula

C₁₂H₁₃NO₅

SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)OC)C(=O)OC

InChI

InChI=1S/C12H13NO5/c1-7(14)13-10-6-8(11(15)17-2)4-5-9(10)12(16)18-3/h4-6H,1-3H3,(H,13,14)

InChIKey

RBUKAETXQLGLGD-UHFFFAOYSA-N

Compound name

dimethyl 2-acetamidobenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 251.07938 Da
Monoisotopic Mass: 1.5
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]+	252.08666	154.4
[M+Na]+	274.06860	164.0
[M+NH4]+	269.11320	159.5
[M+K]+	290.04254	160.9
[M-H]-	250.07210	154.0
[M+Na-2H]-	272.05405	157.9
[M]+	251.07883	155.2
[M]-	251.07993	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe