CID 3018385

Diisobutyl (4-methoxybenzylidene)malonate

Structural Information

Molecular Formula

C₁₉H₂₆O₅

SMILES

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

InChI

InChI=1S/C19H26O5/c1-13(2)11-23-18(20)17(19(21)24-12-14(3)4)10-15-6-8-16(22-5)9-7-15/h6-10,13-14H,11-12H2,1-5H3

InChIKey

AAUIXMHRSOGWSE-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) 2-[(4-methoxyphenyl)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 334.178 Da
Monoisotopic Mass: 5.2
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]+	335.185276	181.0
[M+Na]+	357.167218	184.6
[M-H]-	333.170724	183.6
[M+NH4]+	352.211823	194.4
[M+K]+	373.141158	183.9
[M+H-H2O]+	317.175260	173.8
[M+HCOO]-	379.176201	199.0
[M+CH3COO]-	393.191851	212.4
[M+Na-2H]-	355.152666	177.4
[M]+	334.17745142	186.7
[M]-	334.17854858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe