CID 173247

Einecs 277-715-1

Structural Information

Molecular Formula

C₂₀H₁₉Cl₂N₅O₄

SMILES

CC(CN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)OC(=O)C

InChI

InChI=1S/C20H19Cl2N5O4/c1-13(31-14(2)28)12-26(9-3-8-23)16-6-4-15(5-7-16)24-25-20-18(21)10-17(27(29)30)11-19(20)22/h4-7,10-11,13H,3,9,12H2,1-2H3

InChIKey

VBCYEBODOBFAPI-UHFFFAOYSA-N

Compound name

1-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 463.08142 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]+	464.088696	216.8
[M+Na]+	486.070638	223.1
[M-H]-	462.074144	223.4
[M+NH4]+	481.115243	224.8
[M+K]+	502.044578	215.2
[M+H-H2O]+	446.078680	206.1
[M+HCOO]-	508.079621	231.5
[M+CH3COO]-	522.095271	245.7
[M+Na-2H]-	484.056086	216.1
[M]+	463.08087142	218.0
[M]-	463.08196858	218.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.