CID 2064070

77470-76-9

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CCCCl

InChI

InChI=1S/C12H16ClNO/c1-9-5-3-6-10(2)12(9)14-11(15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)

InChIKey

BDSZSYFXLCPIKE-UHFFFAOYSA-N

Compound name

4-chloro-N-(2,6-dimethylphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 225.09204 Da
Monoisotopic Mass: 2.2
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]+	226.099316	150.2
[M+Na]+	248.081258	158.3
[M-H]-	224.084764	153.9
[M+NH4]+	243.125863	169.6
[M+K]+	264.055198	153.9
[M+H-H2O]+	208.089300	145.0
[M+HCOO]-	270.090241	169.7
[M+CH3COO]-	284.105891	192.6
[M+Na-2H]-	246.066706	153.9
[M]+	225.09149142	153.3
[M]-	225.09258858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe