CID 176947

N-(3,4-dichlorophenyl)malonamate

Structural Information

Molecular Formula

C₉H₇Cl₂NO₃

SMILES

C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl

InChI

InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

InChIKey

JEFJREKVJYACNK-UHFFFAOYSA-N

Compound name

3-(3,4-dichloroanilino)-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 246.9803 Da
Monoisotopic Mass: 2.8
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]+	247.987576	145.9
[M+Na]+	269.969518	155.1
[M-H]-	245.973024	148.3
[M+NH4]+	265.014123	163.8
[M+K]+	285.943458	150.2
[M+H-H2O]+	229.977560	142.4
[M+HCOO]-	291.978501	159.7
[M+CH3COO]-	305.994151	189.9
[M+Na-2H]-	267.954966	149.1
[M]+	246.97975142	148.9
[M]-	246.98084858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe