CID 543802

3-methyladipoyl chloride

Structural Information

Molecular Formula

C₇H₁₀Cl₂O₂

SMILES

CC(CCC(=O)Cl)CC(=O)Cl

InChI

InChI=1S/C7H10Cl2O2/c1-5(4-7(9)11)2-3-6(8)10/h5H,2-4H2,1H3

InChIKey

YDDUPABDRNKFDU-UHFFFAOYSA-N

Compound name

3-methylhexanedioyl dichloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 196.00578 Da
Monoisotopic Mass: 2.3
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	136.3
[M+Na]+	218.99500	144.2
[M-H]-	194.99850	136.1
[M+NH4]+	214.03960	156.8
[M+K]+	234.96894	140.8
[M+H-H2O]+	179.00304	133.9
[M+HCOO]-	241.00398	148.4
[M+CH3COO]-	255.01963	183.5
[M+Na-2H]-	216.98045	138.3
[M]+	196.00523	140.3
[M]-	196.00633	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe