CID 2732937

4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoic acid

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C1CCC(=CC1)CCNC(=O)C=CC(=O)O

InChI

InChI=1S/C12H17NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2,(H,13,14)(H,15,16)

InChIKey

DUMIYBZROAZLRP-UHFFFAOYSA-N

Compound name

4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 1.4
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]+	224.128126	152.2
[M+Na]+	246.110068	155.2
[M-H]-	222.113574	153.1
[M+NH4]+	241.154673	168.8
[M+K]+	262.084008	152.8
[M+H-H2O]+	206.118110	145.7
[M+HCOO]-	268.119051	171.6
[M+CH3COO]-	282.134701	187.3
[M+Na-2H]-	244.095516	154.1
[M]+	223.12030142	148.4
[M]-	223.12139858	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.