CID 244074

2-chloro-n-(heptan-2-yl)acetamide

Structural Information

Molecular Formula

C₉H₁₈ClNO

SMILES

CCCCCC(C)NC(=O)CCl

InChI

InChI=1S/C9H18ClNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)

InChIKey

OVPAMQUUIXGWGZ-UHFFFAOYSA-N

Compound name

2-chloro-N-heptan-2-ylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.1077 Da
Monoisotopic Mass: 2.9
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]+	192.114976	145.5
[M+Na]+	214.096918	151.3
[M-H]-	190.100424	145.3
[M+NH4]+	209.141523	165.8
[M+K]+	230.070858	148.8
[M+H-H2O]+	174.104960	141.2
[M+HCOO]-	236.105901	163.3
[M+CH3COO]-	250.121551	186.9
[M+Na-2H]-	212.082366	148.2
[M]+	191.10715142	148.3
[M]-	191.10824858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe