CID 78321

Dimethyl undecanedioate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

COC(=O)CCCCCCCCCC(=O)OC

InChI

InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3

InChIKey

LADJFIHHYMBJHB-UHFFFAOYSA-N

Compound name

dimethyl undecanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 219
Patents: 244.16747 Da
Monoisotopic Mass: 3.5
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]+	245.17475	160.8
[M+Na]+	267.15669	165.4
[M-H]-	243.16019	160.0
[M+NH4]+	262.20129	178.3
[M+K]+	283.13063	165.0
[M+H-H2O]+	227.16473	154.8
[M+HCOO]-	289.16567	181.8
[M+CH3COO]-	303.18132	194.7
[M+Na-2H]-	265.14214	161.8
[M]+	244.16692	167.8
[M]-	244.16802	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe