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: 5
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]+	240.114976	154.7
[M+Na]+	262.096918	162.9
[M-H]-	238.100424	158.6
[M+NH4]+	257.141523	173.7
[M+K]+	278.070858	158.8
[M+H-H2O]+	222.104960	150.0
[M+HCOO]-	284.105901	172.3
[M+CH3COO]-	298.121551	195.3
[M+Na-2H]-	260.082366	158.6
[M]+	239.10715142	157.6
[M]-	239.10824858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe