CID 25218957

956576-41-3

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₅

SMILES

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

InChI

InChI=1S/C13H14ClNO5/c1-7(14)11(16)15-10-5-8(12(17)19-2)4-9(6-10)13(18)20-3/h4-7H,1-3H3,(H,15,16)

InChIKey

YGPCOBCATAOLDP-UHFFFAOYSA-N

Compound name

dimethyl 5-(2-chloropropanoylamino)benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.05606 Da
Monoisotopic Mass: 1.8
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]+	300.063336	162.0
[M+Na]+	322.045278	169.2
[M-H]-	298.048784	166.0
[M+NH4]+	317.089883	177.9
[M+K]+	338.019218	167.5
[M+H-H2O]+	282.053320	156.6
[M+HCOO]-	344.054261	179.8
[M+CH3COO]-	358.069911	203.7
[M+Na-2H]-	320.030726	162.2
[M]+	299.05551142	168.1
[M]-	299.05660858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.