CID 5366034

Dodecyl hydrogen maleate

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CCCCCCCCCCCCOC(=O)/C=C\C(=O)O

InChI

InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)/b13-12-

InChIKey

IIPCXIGUIPAGQB-SEYXRHQNSA-N

Compound name

(Z)-4-dodecoxy-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2516
Patents: 284.19876 Da
Monoisotopic Mass: 5.3
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]+	285.206036	173.5
[M+Na]+	307.187978	176.6
[M-H]-	283.191484	170.7
[M+NH4]+	302.232583	188.5
[M+K]+	323.161918	173.9
[M+H-H2O]+	267.196020	167.1
[M+HCOO]-	329.196961	192.1
[M+CH3COO]-	343.212611	200.2
[M+Na-2H]-	305.173426	172.3
[M]+	284.19821142	178.9
[M]-	284.19930858	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe