CID 2799619

20330-46-5

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CC(C)(C)C1=CC=C(C=C1)NC(=O)CCl

InChI

InChI=1S/C12H16ClNO/c1-12(2,3)9-4-6-10(7-5-9)14-11(15)8-13/h4-7H,8H2,1-3H3,(H,14,15)

InChIKey

SJBCCFZTXLOITD-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 225.09204 Da
Monoisotopic Mass: 3.7
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]+	226.09932	150.7
[M+Na]+	248.08126	158.3
[M-H]-	224.08476	154.4
[M+NH4]+	243.12586	169.9
[M+K]+	264.05520	154.4
[M+H-H2O]+	208.08930	145.9
[M+HCOO]-	270.09024	168.6
[M+CH3COO]-	284.10589	191.1
[M+Na-2H]-	246.06671	155.8
[M]+	225.09149	152.8
[M]-	225.09259	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe