CID 123493

3,3'-dimethoxybenzil

Structural Information

Molecular Formula

C₁₆H₁₄O₄

SMILES

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

InChI

InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3

InChIKey

PJGXOGKIVAJFTE-UHFFFAOYSA-N

Compound name

1,2-bis(3-methoxyphenyl)ethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 51
Patents: 270.0892 Da
Monoisotopic Mass: 3.3
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]+	271.09648	159.0
[M+Na]+	293.07842	166.3
[M-H]-	269.08192	165.9
[M+NH4]+	288.12302	174.9
[M+K]+	309.05236	164.2
[M+H-H2O]+	253.08646	151.2
[M+HCOO]-	315.08740	181.9
[M+CH3COO]-	329.10305	198.6
[M+Na-2H]-	291.06387	162.2
[M]+	270.08865	162.6
[M]-	270.08975	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe