CID 6524762

Acetic acid, ((4-chlorophenyl)hydrazono)cyano-, propyl ester

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CCCOC(=O)/C(=N\NC1=CC=C(C=C1)Cl)/C#N

InChI

InChI=1S/C12H12ClN3O2/c1-2-7-18-12(17)11(8-14)16-15-10-5-3-9(13)4-6-10/h3-6,15H,2,7H2,1H3/b16-11-

InChIKey

ADISTYNKZMGFSQ-WJDWOHSUSA-N

Compound name

propyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 4.5
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]+	266.069076	161.8
[M+Na]+	288.051018	170.4
[M-H]-	264.054524	165.7
[M+NH4]+	283.095623	177.3
[M+K]+	304.024958	166.6
[M+H-H2O]+	248.059060	148.9
[M+HCOO]-	310.060001	179.6
[M+CH3COO]-	324.075651	211.7
[M+Na-2H]-	286.036466	165.0
[M]+	265.06125142	160.0
[M]-	265.06234858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.