CID 12329

Dimethyl adipate

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

COC(=O)CCCCC(=O)OC

InChI

InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

InChIKey

UDSFAEKRVUSQDD-UHFFFAOYSA-N

Compound name

dimethyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 25
References: 31587
Patents: 174.0892 Da
Monoisotopic Mass: 1.0
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]+	175.09648	138.0
[M+Na]+	197.07842	146.8
[M+NH4]+	192.12302	144.0
[M+K]+	213.05236	142.9
[M-H]-	173.08192	135.6
[M+Na-2H]-	195.06387	139.8
[M]+	174.08865	138.1
[M]-	174.08975	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe