CID 19616

Monsanto 31675

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

CC(=O)NC1=C(C=CC=C1C(C)(C)C)CCl

InChI

InChI=1S/C13H18ClNO/c1-9(16)15-12-10(8-14)6-5-7-11(12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)

InChIKey

MSERLYJDTDEOIE-UHFFFAOYSA-N

Compound name

N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 239.1077 Da
Monoisotopic Mass: 3.2
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]+	240.11498	155.4
[M+Na]+	262.09692	167.8
[M+NH4]+	257.14152	163.6
[M+K]+	278.07086	161.1
[M-H]-	238.10042	157.5
[M+Na-2H]-	260.08237	161.4
[M]+	239.10715	158.1
[M]-	239.10825	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe