CID 315045

4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula

C₁₀H₇Cl₂NO₃

SMILES

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

InChI

InChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)

InChIKey

YMYKNYVBUCMJOG-UHFFFAOYSA-N

Compound name

4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 258.9803 Da
Monoisotopic Mass: 3.0
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]+	259.98758	149.9
[M+Na]+	281.96952	158.9
[M-H]-	257.97302	152.1
[M+NH4]+	277.01412	167.2
[M+K]+	297.94346	153.2
[M+H-H2O]+	241.97756	146.3
[M+HCOO]-	303.97850	163.5
[M+CH3COO]-	317.99415	191.4
[M+Na-2H]-	279.95497	152.5
[M]+	258.97975	152.4
[M]-	258.98085	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe