CID 798751

116412-83-0

Structural Information

Molecular Formula

C₁₅H₁₃ClO₃

SMILES

COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)OC

InChI

InChI=1S/C15H13ClO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3

InChIKey

MLLIIHAKTPXMFF-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 50
Patents: 276.05533 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]+	277.06261	158.7
[M+Na]+	299.04455	174.8
[M+NH4]+	294.08915	167.4
[M+K]+	315.01849	166.8
[M-H]-	275.04805	163.1
[M+Na-2H]-	297.03000	167.9
[M]+	276.05478	162.7
[M]-	276.05588	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe