CID 50739516

2-chloro-n-[(3-methylphenyl)methyl]acetamide

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

CC1=CC(=CC=C1)CNC(=O)CCl

InChI

InChI=1S/C10H12ClNO/c1-8-3-2-4-9(5-8)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

YACHHHNXLZEYKL-UHFFFAOYSA-N

Compound name

2-chloro-N-[(3-methylphenyl)methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.06075 Da
Monoisotopic Mass: 2.0
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]+	198.068026	141.3
[M+Na]+	220.049968	149.3
[M-H]-	196.053474	144.9
[M+NH4]+	215.094573	161.5
[M+K]+	236.023908	145.4
[M+H-H2O]+	180.058010	136.3
[M+HCOO]-	242.058951	161.5
[M+CH3COO]-	256.074601	185.4
[M+Na-2H]-	218.035416	146.8
[M]+	197.06020142	143.3
[M]-	197.06129858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe