CID 69240

Dimethyl itaconate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

COC(=O)CC(=C)C(=O)OC

InChI

InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3

InChIKey

ZWWQRMFIZFPUAA-UHFFFAOYSA-N

Compound name

dimethyl 2-methylidenebutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 70
References: 21081
Patents: 158.0579 Da
Monoisotopic Mass: 0.5
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]+	159.065176	130.8
[M+Na]+	181.047118	138.0
[M-H]-	157.050624	131.3
[M+NH4]+	176.091723	151.7
[M+K]+	197.021058	139.0
[M+H-H2O]+	141.055160	126.3
[M+HCOO]-	203.056101	153.0
[M+CH3COO]-	217.071751	176.6
[M+Na-2H]-	179.032566	133.9
[M]+	158.05735142	134.2
[M]-	158.05844858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe