CID 5271579

Dimethyl glutaconate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

COC(=O)C/C=C/C(=O)OC

InChI

InChI=1S/C7H10O4/c1-10-6(8)4-3-5-7(9)11-2/h3-4H,5H2,1-2H3/b4-3+

InChIKey

SKCGFFOFYXLNCG-ONEGZZNKSA-N

Compound name

dimethyl (E)-pent-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 160
Patents: 158.0579 Da
Monoisotopic Mass: 0.4
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	131.1
[M+Na]+	181.04712	138.6
[M-H]-	157.05062	131.6
[M+NH4]+	176.09172	152.1
[M+K]+	197.02106	139.2
[M+H-H2O]+	141.05516	126.5
[M+HCOO]-	203.05610	154.3
[M+CH3COO]-	217.07175	175.1
[M+Na-2H]-	179.03257	135.4
[M]+	158.05735	135.1
[M]-	158.05845	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe