CID 4176527

4'-chloro-o-propionotoluidide

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

CCC(=O)NC1=C(C=C(C=C1)Cl)C

InChI

InChI=1S/C10H12ClNO/c1-3-10(13)12-9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)

InChIKey

JKHFHJSPWJVHJT-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methylphenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.06075 Da
Monoisotopic Mass: 2.4
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]+	198.06803	140.8
[M+Na]+	220.04997	149.7
[M-H]-	196.05347	144.8
[M+NH4]+	215.09457	161.3
[M+K]+	236.02391	145.9
[M+H-H2O]+	180.05801	136.1
[M+HCOO]-	242.05895	161.0
[M+CH3COO]-	256.07460	186.6
[M+Na-2H]-	218.03542	145.6
[M]+	197.06020	143.1
[M]-	197.06130	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe