CID 17757653

Tensyuic acid c

Structural Information

Molecular Formula

C₁₃H₂₀O₆

SMILES

CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O

InChI

InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)

InChIKey

STUMFFBVBKIJSG-UHFFFAOYSA-N

Compound name

2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 272.12598 Da
Monoisotopic Mass: 1.9
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]+	273.13326	163.3
[M+Na]+	295.11520	166.6
[M-H]-	271.11870	159.8
[M+NH4]+	290.15980	177.5
[M+K]+	311.08914	165.9
[M+H-H2O]+	255.12324	157.7
[M+HCOO]-	317.12418	179.0
[M+CH3COO]-	331.13983	195.5
[M+Na-2H]-	293.10065	159.8
[M]+	272.12543	166.0
[M]-	272.12653	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe