CID 59761555

331005-96-0

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CN(C)/C=C/C(=O)C(=O)OC

InChI

InChI=1S/C7H11NO3/c1-8(2)5-4-6(9)7(10)11-3/h4-5H,1-3H3/b5-4+

InChIKey

XPYJCKBYZDSVTK-SNAWJCMRSA-N

Compound name

methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 157.0739 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]+	158.08118	132.2
[M+Na]+	180.06312	139.0
[M-H]-	156.06662	134.1
[M+NH4]+	175.10772	153.5
[M+K]+	196.03706	140.4
[M+H-H2O]+	140.07116	127.1
[M+HCOO]-	202.07210	156.7
[M+CH3COO]-	216.08775	182.1
[M+Na-2H]-	178.04857	135.9
[M]+	157.07335	135.2
[M]-	157.07445	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe