CID 5280755

Dimethyl mesaconate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

C/C(=C\C(=O)OC)/C(=O)OC

InChI

InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+

InChIKey

WQEXBUQDXKPVHR-SNAWJCMRSA-N

Compound name

dimethyl (E)-2-methylbut-2-enedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1587
Patents: 158.0579 Da
Monoisotopic Mass: 0.6
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]+	159.06518	131.0
[M+Na]+	181.04712	138.3
[M-H]-	157.05062	131.6
[M+NH4]+	176.09172	152.0
[M+K]+	197.02106	139.3
[M+H-H2O]+	141.05516	126.5
[M+HCOO]-	203.05610	153.2
[M+CH3COO]-	217.07175	176.0
[M+Na-2H]-	179.03257	134.1
[M]+	158.05735	134.3
[M]-	158.05845	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe