CID 67341

Pimeloyl chloride

Structural Information

Molecular Formula

C₇H₁₀Cl₂O₂

SMILES

C(CCC(=O)Cl)CCC(=O)Cl

InChI

InChI=1S/C7H10Cl2O2/c8-6(10)4-2-1-3-5-7(9)11/h1-5H2

InChIKey

LVIMBOHJGMDKEJ-UHFFFAOYSA-N

Compound name

heptanedioyl dichloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1011
Patents: 196.00578 Da
Monoisotopic Mass: 2.4
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]+	197.01306	136.9
[M+Na]+	218.99500	145.1
[M-H]-	194.99850	136.6
[M+NH4]+	214.03960	157.5
[M+K]+	234.96894	141.2
[M+H-H2O]+	179.00304	134.3
[M+HCOO]-	241.00398	149.9
[M+CH3COO]-	255.01963	182.7
[M+Na-2H]-	216.98045	140.1
[M]+	196.00523	141.5
[M]-	196.00633	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe