CID 253819

Dimethyl 3-aminoglutaconate

Structural Information

Molecular Formula

C₇H₁₁NO₄

SMILES

COC(=O)CC(=CC(=O)OC)N

InChI

InChI=1S/C7H11NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h3H,4,8H2,1-2H3

InChIKey

CIDSYVVJNVVERM-UHFFFAOYSA-N

Compound name

dimethyl 3-aminopent-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 173.0688 Da
Monoisotopic Mass: 0.0
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]+	174.07608	136.6
[M+Na]+	196.05802	142.8
[M-H]-	172.06152	136.4
[M+NH4]+	191.10262	156.2
[M+K]+	212.03196	143.4
[M+H-H2O]+	156.06606	131.3
[M+HCOO]-	218.06700	159.1
[M+CH3COO]-	232.08265	180.3
[M+Na-2H]-	194.04347	138.5
[M]+	173.06825	137.9
[M]-	173.06935	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe