CID 162007

2-chloro-n-(chloromethyl)-n-(2,6-diethylphenyl)acetamide

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO

SMILES

CCC1=C(C(=CC=C1)CC)N(CCl)C(=O)CCl

InChI

InChI=1S/C13H17Cl2NO/c1-3-10-6-5-7-11(4-2)13(10)16(9-15)12(17)8-14/h5-7H,3-4,8-9H2,1-2H3

InChIKey

PDQMMZXYWKOZHY-UHFFFAOYSA-N

Compound name

2-chloro-N-(chloromethyl)-N-(2,6-diethylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 48
Patents: 273.06873 Da
Monoisotopic Mass: 4.3
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]+	274.076006	160.4
[M+Na]+	296.057948	168.6
[M-H]-	272.061454	164.6
[M+NH4]+	291.102553	178.8
[M+K]+	312.031888	163.8
[M+H-H2O]+	256.065990	155.6
[M+HCOO]-	318.066931	175.0
[M+CH3COO]-	332.082581	203.4
[M+Na-2H]-	294.043396	162.1
[M]+	273.06818142	166.3
[M]-	273.06927858	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe