CID 4550832

3-chloro-2',6'-propionoxylidide

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CCCl

InChI

InChI=1S/C11H14ClNO/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6-7H2,1-2H3,(H,13,14)

InChIKey

VOTVVKNPQNCBKS-UHFFFAOYSA-N

Compound name

3-chloro-N-(2,6-dimethylphenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 211.07639 Da
Monoisotopic Mass: 1.8
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]+	212.083666	145.5
[M+Na]+	234.065608	154.0
[M-H]-	210.069114	149.3
[M+NH4]+	229.110213	165.4
[M+K]+	250.039548	149.9
[M+H-H2O]+	194.073650	140.6
[M+HCOO]-	256.074591	165.4
[M+CH3COO]-	270.090241	189.6
[M+Na-2H]-	232.051056	149.8
[M]+	211.07584142	148.2
[M]-	211.07693858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe