CID 4586287

1-(4-bromophenyl)-3-(5-chloro-2-methoxyanilino)-1-propanone

Structural Information

Molecular Formula

C₁₆H₁₅BrClNO₂

SMILES

COC1=C(C=C(C=C1)Cl)NCCC(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C16H15BrClNO2/c1-21-16-7-6-13(18)10-14(16)19-9-8-15(20)11-2-4-12(17)5-3-11/h2-7,10,19H,8-9H2,1H3

InChIKey

UAOZJPRJHQDPMB-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-(5-chloro-2-methoxyanilino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 366.99747 Da
Monoisotopic Mass: 5.1
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]+	368.004746	174.0
[M+Na]+	389.986688	185.0
[M-H]-	365.990194	182.9
[M+NH4]+	385.031293	190.9
[M+K]+	405.960628	171.3
[M+H-H2O]+	349.994730	172.7
[M+HCOO]-	411.995671	191.2
[M+CH3COO]-	426.011321	212.4
[M+Na-2H]-	387.972136	178.4
[M]+	366.99692142	196.2
[M]-	366.99801858	196.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.