CID 31068

Benzoylprop-ethyl

Structural Information

Molecular Formula

C₁₈H₁₇Cl₂NO₃

SMILES

CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3

InChIKey

SLCGUGMPSUYJAY-UHFFFAOYSA-N

Compound name

ethyl 2-(N-benzoyl-3,4-dichloroanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 1929
Patents: 365.05856 Da
Monoisotopic Mass: 4.1
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]+	366.06584	180.1
[M+Na]+	388.04778	187.1
[M-H]-	364.05128	187.4
[M+NH4]+	383.09238	194.1
[M+K]+	404.02172	182.6
[M+H-H2O]+	348.05582	173.5
[M+HCOO]-	410.05676	193.4
[M+CH3COO]-	424.07241	218.0
[M+Na-2H]-	386.03323	179.8
[M]+	365.05801	186.8
[M]-	365.05911	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe