CID 98023

100581-97-3

Structural Information

Molecular Formula

C₁₆H₂₉NO₃

SMILES

CCCCCCCCCCCCNC(=O)C=CC(=O)O

InChI

InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20/h12-13H,2-11,14H2,1H3,(H,17,18)(H,19,20)

InChIKey

OEWYPDFKPCJYMS-UHFFFAOYSA-N

Compound name

4-(dodecylamino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 136
Patents: 283.21475 Da
Monoisotopic Mass: 4.9
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]+	284.22203	174.7
[M+Na]+	306.20397	176.9
[M-H]-	282.20747	171.8
[M+NH4]+	301.24857	189.4
[M+K]+	322.17791	173.7
[M+H-H2O]+	266.21201	168.0
[M+HCOO]-	328.21295	194.0
[M+CH3COO]-	342.22860	203.2
[M+Na-2H]-	304.18942	173.7
[M]+	283.21420	177.8
[M]-	283.21530	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe