CID 23651873

Tensyuic acid b

Structural Information

Molecular Formula

C₁₂H₁₈O₆

SMILES

COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O

InChI

InChI=1S/C12H18O6/c1-8(11(14)15)9(12(16)17)6-4-3-5-7-10(13)18-2/h9H,1,3-7H2,2H3,(H,14,15)(H,16,17)

InChIKey

ZMTXIFCPSXJBPW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.11035 Da
Monoisotopic Mass: 1.5
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]+	259.11763	158.6
[M+Na]+	281.09957	162.4
[M-H]-	257.10307	155.3
[M+NH4]+	276.14417	173.4
[M+K]+	297.07351	161.9
[M+H-H2O]+	241.10761	153.3
[M+HCOO]-	303.10855	174.7
[M+CH3COO]-	317.12420	192.5
[M+Na-2H]-	279.08502	155.6
[M]+	258.10980	161.0
[M]-	258.11090	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe