CID 242160

Dipropargyl adipate

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: 41
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]+	223.09648	166.8
[M+Na]+	245.07842	173.4
[M+NH4]+	240.12302	165.7
[M+K]+	261.05236	164.4
[M-H]-	221.08192	153.2
[M+Na-2H]-	243.06387	162.9
[M]+	222.08865	162.4
[M]-	222.08975	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe