CID 242160

Adipic acid, di-2-propynyl ester

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C#CCOC(=O)CCCCC(=O)OCC#C

InChI

InChI=1S/C12H14O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h1-2H,5-10H2

InChIKey

UUKXRCZQOHIIPD-UHFFFAOYSA-N

Compound name

bis(prop-2-ynyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 222.0892 Da
Monoisotopic Mass: 0.8
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]+	223.096476	154.2
[M+Na]+	245.078418	162.9
[M-H]-	221.081924	154.9
[M+NH4]+	240.123023	166.3
[M+K]+	261.052358	160.5
[M+H-H2O]+	205.086460	140.5
[M+HCOO]-	267.087401	163.1
[M+CH3COO]-	281.103051	212.8
[M+Na-2H]-	243.063866	154.2
[M]+	222.08865142	149.5
[M]-	222.08974858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe