CID 67772502

Trimethoxybenzylidene pentanedione

Structural Information

Molecular Formula

C₁₅H₁₈O₅

SMILES

CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C

InChI

InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3

InChIKey

ATNSJLDBJQDEBF-UHFFFAOYSA-N

Compound name

3-[(3,4,5-trimethoxyphenyl)methylidene]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 64
Patents: 278.11542 Da
Monoisotopic Mass: 1.8
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]+	279.122696	160.0
[M+Na]+	301.104638	167.5
[M-H]-	277.108144	163.9
[M+NH4]+	296.149243	176.3
[M+K]+	317.078578	166.8
[M+H-H2O]+	261.112680	153.7
[M+HCOO]-	323.113621	181.3
[M+CH3COO]-	337.129271	202.6
[M+Na-2H]-	299.090086	159.7
[M]+	278.11487142	166.5
[M]-	278.11596858	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe