CID 346721

Nsc 405020

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO

SMILES

CCCC(C)NC(=O)C1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)

InChIKey

ARDYECYBETXQFD-UHFFFAOYSA-N

Compound name

3,4-dichloro-N-pentan-2-ylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 35
Patents: 259.05307 Da
Monoisotopic Mass: 4.9
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]+	260.06035	155.9
[M+Na]+	282.04229	164.1
[M-H]-	258.04579	158.9
[M+NH4]+	277.08689	174.2
[M+K]+	298.01623	158.7
[M+H-H2O]+	242.05033	151.7
[M+HCOO]-	304.05127	169.4
[M+CH3COO]-	318.06692	198.0
[M+Na-2H]-	280.02774	157.7
[M]+	259.05252	159.6
[M]-	259.05362	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe