CID 90756

Benzoylprop

Structural Information

Molecular Formula

C₁₆H₁₃Cl₂NO₃

SMILES

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

InChI

InChI=1S/C16H13Cl2NO3/c1-10(16(21)22)19(12-7-8-13(17)14(18)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)

InChIKey

WZZRJCUYSKKFHO-UHFFFAOYSA-N

Compound name

2-(N-benzoyl-3,4-dichloroanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7941
Patents: 337.02725 Da
Monoisotopic Mass: 3.4
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]+	338.03453	170.4
[M+Na]+	360.01647	177.7
[M-H]-	336.01997	176.7
[M+NH4]+	355.06107	184.8
[M+K]+	375.99041	173.0
[M+H-H2O]+	320.02451	164.7
[M+HCOO]-	382.02545	182.9
[M+CH3COO]-	396.04110	210.5
[M+Na-2H]-	358.00192	170.8
[M]+	337.02670	174.7
[M]-	337.02780	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe