CID 94502

Neodecanoyl chloride

Structural Information

Molecular Formula

C₁₀H₁₉ClO

SMILES

CC(C)(C)CCCCCC(=O)Cl

InChI

InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3

InChIKey

WOFMVUZGDHWHLJ-UHFFFAOYSA-N

Compound name

7,7-dimethyloctanoyl chloride

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 399
Patents: 190.11244 Da
Monoisotopic Mass: 4.4
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]+	191.119716	144.4
[M+Na]+	213.101658	151.4
[M-H]-	189.105164	144.4
[M+NH4]+	208.146263	165.3
[M+K]+	229.075598	148.6
[M+H-H2O]+	173.109700	141.0
[M+HCOO]-	235.110641	160.4
[M+CH3COO]-	249.126291	184.7
[M+Na-2H]-	211.087106	148.4
[M]+	190.11189142	148.6
[M]-	190.11298858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe