CID 724058

2-(benzoylamino)-3,3-dichloroacrylic acid

Structural Information

Molecular Formula

C₁₀H₇Cl₂NO₃

SMILES

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

InChI

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

InChIKey

NXZZZPFIONENKC-UHFFFAOYSA-N

Compound name

2-benzamido-3,3-dichloroprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 258.9803 Da
Monoisotopic Mass: 2.5
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]+	259.98758	149.7
[M+Na]+	281.96952	156.5
[M-H]-	257.97302	151.5
[M+NH4]+	277.01412	166.4
[M+K]+	297.94346	151.7
[M+H-H2O]+	241.97756	146.0
[M+HCOO]-	303.97850	161.6
[M+CH3COO]-	317.99415	190.8
[M+Na-2H]-	279.95497	151.4
[M]+	258.97975	150.5
[M]-	258.98085	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe