CID 4251208

477333-87-2

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₃

SMILES

C1OC2=C(O1)C=C(C=C2)NCCC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H14ClNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-6,9,18H,7-8,10H2

InChIKey

WBHXJGGATWLMRC-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.06622 Da
Monoisotopic Mass: 4.2
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]+	304.073496	169.3
[M+Na]+	326.055438	177.2
[M-H]-	302.058944	178.0
[M+NH4]+	321.100043	184.8
[M+K]+	342.029378	174.1
[M+H-H2O]+	286.063480	162.9
[M+HCOO]-	348.064421	186.4
[M+CH3COO]-	362.080071	181.4
[M+Na-2H]-	324.040886	174.3
[M]+	303.06567142	173.8
[M]-	303.06676858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.